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 1jtb_1_A DATA FIRST_RESID 1 DATA SEQUENCE LNcGQVDSKM KPcLTYVQGG PGPSGEccNG VRDLHNQAQS SGDRQTVcNc DATA SEQUENCE LKGIARGIHN LNLNNAASIP SKcNVNVPYT ISPDIDcSRI Y 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 L HA 0.000 4.345 4.340 0.009 0.000 0.249 1 L C 0.000 176.876 176.870 0.010 0.000 1.165 1 L CA 0.000 54.845 54.840 0.009 0.000 0.813 1 L CB 0.000 42.063 42.059 0.007 0.000 0.961 2 N N 0.105 118.812 118.700 0.012 0.000 2.439 2 N HA 0.008 4.758 4.740 0.015 0.000 0.318 2 N C -0.925 174.596 175.510 0.019 0.000 0.676 2 N CA 1.287 54.346 53.050 0.015 0.000 0.624 2 N CB 0.654 39.150 38.487 0.014 0.000 2.376 2 N HN -0.296 8.092 8.380 0.012 0.000 1.245 3 c N 0.493 119.104 118.600 0.018 0.000 2.339 3 c HA 0.353 4.938 4.570 0.026 0.000 0.361 3 c C 0.679 174.781 174.090 0.019 0.000 1.378 3 c CA -1.269 55.073 56.329 0.022 0.000 1.763 3 c CB -2.409 40.114 42.510 0.022 0.000 2.632 3 c HN 0.026 8.265 8.230 0.016 0.000 0.576 4 G N 0.721 109.531 108.800 0.017 0.000 2.763 4 G HA2 0.082 4.051 3.960 0.014 0.000 0.205 4 G HA3 0.082 4.050 3.960 0.012 0.000 0.205 4 G C 0.912 175.821 174.900 0.015 0.000 1.137 4 G CA 0.873 45.982 45.100 0.014 0.000 0.839 4 G HN -0.488 7.719 8.290 0.017 0.093 0.596 5 Q N 1.819 121.628 119.800 0.015 0.000 2.096 5 Q HA -0.340 4.007 4.340 0.011 0.000 0.208 5 Q C 2.298 178.308 176.000 0.017 0.000 0.993 5 Q CA 3.000 58.811 55.803 0.014 0.000 0.862 5 Q CB -0.635 28.113 28.738 0.016 0.000 0.915 5 Q HN 0.002 8.281 8.270 0.015 0.000 0.416 6 V N -1.848 118.080 119.914 0.023 0.000 2.279 6 V HA -0.589 3.553 4.120 0.037 0.000 0.258 6 V C 1.747 177.857 176.094 0.027 0.000 1.078 6 V CA 4.559 66.878 62.300 0.031 0.000 1.096 6 V CB -0.357 31.485 31.823 0.033 0.000 0.740 6 V HN 0.162 8.360 8.190 0.024 0.006 0.465 7 D N -2.916 117.498 120.400 0.023 0.000 2.144 7 D HA -0.138 4.517 4.640 0.024 0.000 0.207 7 D C 2.485 178.794 176.300 0.015 0.000 0.970 7 D CA 2.936 56.948 54.000 0.020 0.000 0.853 7 D CB 0.133 40.944 40.800 0.018 0.000 1.007 7 D HN -0.655 7.727 8.370 0.022 0.001 0.469 8 S N -0.455 115.252 115.700 0.012 0.000 2.400 8 S HA -0.335 4.139 4.470 0.006 0.000 0.234 8 S C 1.645 176.248 174.600 0.005 0.000 1.049 8 S CA 3.153 61.357 58.200 0.007 0.000 1.039 8 S CB 0.046 63.250 63.200 0.007 0.000 0.856 8 S HN -0.387 7.880 8.310 0.013 0.050 0.465 9 K N -4.569 115.835 120.400 0.006 0.000 2.365 9 K HA 0.173 4.492 4.320 -0.002 0.000 0.195 9 K C 0.030 176.632 176.600 0.003 0.000 1.079 9 K CA 0.615 56.903 56.287 0.002 0.000 0.979 9 K CB 0.877 33.377 32.500 -0.001 0.000 0.929 9 K HN 0.152 8.381 8.250 0.010 0.027 0.523 10 M N -3.237 116.370 119.600 0.013 0.000 2.347 10 M HA 0.348 4.836 4.480 0.015 0.000 0.302 10 M C 0.297 176.617 176.300 0.034 0.000 1.051 10 M CA -0.143 55.170 55.300 0.021 0.000 0.988 10 M CB 0.954 33.570 32.600 0.026 0.000 1.475 10 M HN -0.306 7.912 8.290 0.017 0.082 0.530 11 K N 3.583 123.999 120.400 0.027 0.000 2.030 11 K HA -0.192 4.214 4.320 0.033 -0.066 0.222 11 K C -0.328 176.297 176.600 0.042 0.000 1.056 11 K CA 4.352 60.657 56.287 0.030 0.000 0.957 11 K CB -2.483 30.029 32.500 0.020 0.000 0.727 11 K HN 0.276 8.444 8.250 0.020 0.094 0.452 12 P HA -0.020 4.429 4.420 0.048 0.000 0.221 12 P C 0.846 178.195 177.300 0.082 0.000 1.145 12 P CA 2.340 65.466 63.100 0.042 0.000 0.795 12 P CB -0.513 31.193 31.700 0.011 0.000 0.775 13 c N -2.699 115.951 118.600 0.084 0.000 2.519 13 c HA 0.038 4.728 4.570 0.200 0.000 0.281 13 c C 2.392 176.586 174.090 0.175 0.000 1.331 13 c CA 2.854 59.272 56.329 0.149 0.000 1.725 13 c CB -0.724 41.846 42.510 0.099 0.000 2.079 13 c HN 0.202 8.271 8.230 0.058 0.196 0.496 14 L N 1.479 122.768 121.223 0.110 0.000 1.994 14 L HA -0.338 4.057 4.340 0.091 0.000 0.208 14 L C 1.037 177.962 176.870 0.091 0.000 1.071 14 L CA 4.039 58.933 54.840 0.090 0.000 0.745 14 L CB -0.329 41.769 42.059 0.065 0.000 0.892 14 L HN 0.449 8.731 8.230 0.087 0.000 0.431 15 T N -0.395 114.214 114.554 0.091 0.000 2.565 15 T HA -0.498 4.035 4.350 0.061 -0.147 0.265 15 T C 2.092 176.869 174.700 0.128 0.000 1.082 15 T CA 3.573 65.726 62.100 0.087 0.000 1.173 15 T CB -0.986 67.930 68.868 0.079 0.000 0.864 15 T HN 0.215 8.504 8.240 0.080 0.000 0.425 16 Y N 3.657 123.972 120.300 0.026 0.000 2.002 16 Y HA -0.470 4.096 4.550 0.026 0.000 0.268 16 Y C 1.768 177.689 175.900 0.035 0.000 1.177 16 Y CA 2.703 60.820 58.100 0.027 0.000 1.111 16 Y CB -0.311 38.163 38.460 0.022 0.000 0.952 16 Y HN -0.541 7.775 8.280 0.245 0.110 0.491 17 V N -5.124 114.690 119.914 -0.166 0.000 2.392 17 V HA -0.484 3.534 4.120 -0.463 -0.176 0.249 17 V C 1.984 178.006 176.094 -0.119 0.000 1.059 17 V CA 3.127 65.280 62.300 -0.245 0.000 1.051 17 V CB -0.669 31.100 31.823 -0.091 0.000 0.658 17 V HN -0.234 7.995 8.190 0.065 0.000 0.455 18 Q N -1.257 118.530 119.800 -0.021 0.000 2.432 18 Q HA -0.021 4.352 4.340 0.014 -0.024 0.205 18 Q C 1.357 177.408 176.000 0.086 0.000 0.945 18 Q CA 0.865 56.692 55.803 0.039 0.000 0.924 18 Q CB 0.250 29.040 28.738 0.087 0.000 1.016 18 Q HN 0.367 8.642 8.270 0.008 0.000 0.503 19 G N -0.954 107.873 108.800 0.044 0.000 2.173 19 G HA2 -0.259 3.718 3.960 0.029 0.000 0.174 19 G HA3 -0.259 3.763 3.960 0.104 0.000 0.174 19 G C -0.818 174.138 174.900 0.094 0.000 1.025 19 G CA -0.514 44.630 45.100 0.073 0.000 0.706 19 G HN 0.121 8.247 8.290 0.004 0.166 0.499 20 G N -0.510 108.339 108.800 0.081 0.000 2.938 20 G HA2 0.453 4.438 3.960 0.041 0.000 0.258 20 G HA3 0.453 4.436 3.960 0.038 0.000 0.258 20 G C -2.295 172.650 174.900 0.075 0.000 1.356 20 G CA -1.921 43.213 45.100 0.057 0.000 1.052 20 G HN -0.074 8.141 8.290 0.083 0.124 0.550 21 P HA -0.032 4.417 4.420 0.048 0.000 0.262 21 P C -1.374 175.956 177.300 0.050 0.000 1.647 21 P CA 0.117 63.244 63.100 0.046 0.000 0.865 21 P CB -1.359 30.356 31.700 0.025 0.000 1.834 22 G N 0.031 108.882 108.800 0.086 0.000 3.042 22 G HA2 0.448 4.589 3.960 0.016 0.000 0.278 22 G HA3 0.448 4.737 3.960 0.103 -0.267 0.278 22 G C -1.915 173.006 174.900 0.036 0.000 1.371 22 G CA -1.210 43.928 45.100 0.064 0.000 1.009 22 G HN -0.135 8.133 8.290 0.122 0.095 0.523 23 P HA 0.327 4.855 4.420 -0.107 -0.172 0.252 23 P C 0.474 177.680 177.300 -0.156 0.000 1.218 23 P CA -0.018 62.935 63.100 -0.245 0.000 0.807 23 P CB 1.408 32.707 31.700 -0.669 0.000 1.072 24 S N 0.452 116.072 115.700 -0.133 0.000 4.068 24 S HA -0.514 3.909 4.470 -0.078 0.000 0.537 24 S C 0.865 175.418 174.600 -0.079 0.000 1.015 24 S CA 2.893 61.043 58.200 -0.083 0.000 3.453 24 S CB -0.552 62.620 63.200 -0.046 0.000 2.268 24 S HN 0.050 8.210 8.310 -0.144 0.064 0.463 25 G N -2.855 105.909 108.800 -0.060 0.000 2.754 25 G HA2 0.055 3.981 3.960 -0.057 0.000 0.205 25 G HA3 0.055 3.991 3.960 -0.040 0.000 0.205 25 G C 0.011 174.883 174.900 -0.047 0.000 1.213 25 G CA 0.183 45.252 45.100 -0.051 0.000 0.616 25 G HN -0.080 8.179 8.290 -0.052 0.000 0.900 26 E N 3.645 123.822 120.200 -0.038 0.000 2.130 26 E HA -0.315 4.156 4.350 -0.026 -0.136 0.196 26 E C 1.711 178.292 176.600 -0.033 0.000 0.998 26 E CA 2.610 58.993 56.400 -0.029 0.000 0.806 26 E CB -1.081 28.608 29.700 -0.019 0.000 0.738 26 E HN 0.190 8.529 8.360 -0.035 0.000 0.459 27 c N 0.502 119.074 118.600 -0.046 0.000 2.548 27 c HA -0.196 4.359 4.570 -0.025 0.000 0.284 27 c C 1.835 175.893 174.090 -0.052 0.000 1.252 27 c CA 3.526 59.827 56.329 -0.048 0.000 1.725 27 c CB -2.369 40.091 42.510 -0.084 0.000 2.098 27 c HN 0.106 8.295 8.230 -0.057 0.007 0.471 28 c N 2.566 121.123 118.600 -0.071 0.000 2.353 28 c HA -0.506 4.032 4.570 -0.053 0.000 0.272 28 c C 1.706 175.770 174.090 -0.043 0.000 1.165 28 c CA 4.424 60.719 56.329 -0.057 0.000 1.786 28 c CB -1.669 40.803 42.510 -0.062 0.000 2.071 28 c HN 0.594 8.767 8.230 -0.095 0.000 0.451 29 N N -0.570 118.106 118.700 -0.041 0.000 2.109 29 N HA -0.270 4.446 4.740 -0.040 0.000 0.188 29 N C 1.901 177.391 175.510 -0.033 0.000 1.034 29 N CA 2.964 55.992 53.050 -0.037 0.000 0.846 29 N CB -1.241 37.226 38.487 -0.033 0.000 1.010 29 N HN 0.083 8.437 8.380 -0.043 0.000 0.425 30 G N 0.372 109.155 108.800 -0.028 0.000 2.547 30 G HA2 -0.399 3.549 3.960 -0.020 0.000 0.221 30 G HA3 -0.399 3.756 3.960 -0.018 -0.206 0.221 30 G C 1.531 176.416 174.900 -0.026 0.000 1.140 30 G CA 2.248 47.335 45.100 -0.022 0.000 0.760 30 G HN 0.232 8.397 8.290 -0.029 0.108 0.583 31 V N 4.070 123.966 119.914 -0.030 0.000 2.229 31 V HA -0.370 3.721 4.120 -0.050 0.000 0.243 31 V C 1.770 177.850 176.094 -0.024 0.000 1.042 31 V CA 4.096 66.375 62.300 -0.035 0.000 1.000 31 V CB -0.244 31.561 31.823 -0.030 0.000 0.637 31 V HN 0.419 8.461 8.190 -0.030 0.130 0.446 32 R N -0.627 119.855 120.500 -0.029 0.000 2.096 32 R HA -0.365 3.950 4.340 -0.043 0.000 0.240 32 R C 2.543 178.798 176.300 -0.075 0.000 1.139 32 R CA 2.732 58.798 56.100 -0.056 0.000 0.952 32 R CB -1.128 29.134 30.300 -0.064 0.000 0.854 32 R HN 0.129 8.272 8.270 -0.033 0.107 0.436 33 D N -0.578 119.791 120.400 -0.052 0.000 2.127 33 D HA -0.221 4.386 4.640 -0.054 0.000 0.206 33 D C 2.536 178.822 176.300 -0.023 0.000 0.989 33 D CA 3.058 57.032 54.000 -0.042 0.000 0.877 33 D CB -0.139 40.643 40.800 -0.029 0.000 1.042 33 D HN 0.035 8.271 8.370 -0.044 0.108 0.455 34 L N -0.621 120.591 121.223 -0.017 0.000 2.095 34 L HA -0.546 3.791 4.340 -0.005 0.000 0.229 34 L C 1.839 178.720 176.870 0.018 0.000 1.097 34 L CA 3.698 58.529 54.840 -0.014 0.000 0.813 34 L CB -0.645 41.386 42.059 -0.047 0.000 0.907 34 L HN 0.195 8.308 8.230 -0.022 0.104 0.445 35 H N -1.156 117.847 119.070 -0.110 0.000 2.289 35 H HA -0.514 3.962 4.556 -0.133 0.000 0.294 35 H C 1.322 176.629 175.328 -0.036 0.000 1.095 35 H CA 3.366 59.356 56.048 -0.097 0.000 1.256 35 H CB 0.243 29.950 29.762 -0.092 0.000 1.359 35 H HN 0.600 8.801 8.280 0.050 0.109 0.487 36 N N -3.560 115.187 118.700 0.079 0.000 2.424 36 N HA -0.062 4.729 4.740 0.085 0.000 0.178 36 N C 1.993 177.514 175.510 0.019 0.000 1.060 36 N CA 1.469 54.521 53.050 0.004 0.000 0.901 36 N CB 0.193 38.584 38.487 -0.161 0.000 0.979 36 N HN -0.005 8.293 8.380 -0.012 0.075 0.451 37 Q N -1.574 118.236 119.800 0.017 0.000 2.259 37 Q HA 0.023 4.367 4.340 0.007 0.000 0.201 37 Q C 1.306 177.321 176.000 0.025 0.000 0.938 37 Q CA 1.529 57.339 55.803 0.012 0.000 0.872 37 Q CB 0.934 29.673 28.738 0.001 0.000 0.971 37 Q HN 0.143 8.162 8.270 0.019 0.262 0.494 38 A N 0.606 123.447 122.820 0.035 0.000 2.543 38 A HA 0.068 4.490 4.320 0.035 -0.081 0.258 38 A C -1.652 175.965 177.584 0.054 0.000 1.391 38 A CA -0.041 52.021 52.037 0.041 0.000 1.066 38 A CB -1.213 17.810 19.000 0.039 0.000 0.972 38 A HN 0.256 8.311 8.150 0.037 0.118 0.560 39 Q N -0.634 119.196 119.800 0.050 0.000 2.302 39 Q HA 0.109 4.483 4.340 0.056 0.000 0.332 39 Q C -0.223 175.798 176.000 0.036 0.000 0.913 39 Q CA 0.038 55.872 55.803 0.052 0.000 1.098 39 Q CB 0.000 28.776 28.738 0.062 0.000 1.236 39 Q HN -0.558 7.583 8.270 0.042 0.155 0.436 40 S N 0.520 116.239 115.700 0.030 0.000 2.433 40 S HA 0.039 4.521 4.470 0.020 0.000 0.216 40 S C 0.890 175.502 174.600 0.020 0.000 1.031 40 S CA 1.709 59.922 58.200 0.022 0.000 0.931 40 S CB 1.445 64.657 63.200 0.019 0.000 0.875 40 S HN 0.381 8.977 8.310 0.033 -0.267 0.553 41 S N -0.699 115.014 115.700 0.021 0.000 2.846 41 S HA 0.251 4.730 4.470 0.015 0.000 0.249 41 S C -0.073 174.539 174.600 0.020 0.000 1.028 41 S CA 0.054 58.265 58.200 0.018 0.000 1.043 41 S CB 1.153 64.361 63.200 0.015 0.000 0.990 41 S HN -0.411 8.136 8.310 0.024 -0.223 0.564 42 G N 1.685 110.502 108.800 0.028 0.000 2.148 42 G HA2 -0.327 3.657 3.960 0.039 0.000 0.203 42 G HA3 -0.327 3.648 3.960 0.025 0.000 0.203 42 G C 0.306 175.234 174.900 0.046 0.000 0.993 42 G CA -0.145 44.975 45.100 0.034 0.000 0.661 42 G HN -0.172 8.136 8.290 0.030 0.001 0.518 43 D N 1.706 122.133 120.400 0.044 0.000 3.866 43 D HA -0.593 4.072 4.640 0.042 0.000 0.210 43 D C 1.258 177.604 176.300 0.076 0.000 1.279 43 D CA 4.191 58.221 54.000 0.051 0.000 0.868 43 D CB -0.421 40.406 40.800 0.045 0.000 0.938 43 D HN 0.184 8.576 8.370 0.037 0.000 0.571 44 R N -2.970 117.595 120.500 0.108 0.000 2.261 44 R HA -0.261 4.198 4.340 0.199 0.000 0.236 44 R C 3.034 179.437 176.300 0.171 0.000 1.141 44 R CA 1.864 58.084 56.100 0.200 0.000 1.001 44 R CB -1.449 29.049 30.300 0.329 0.000 0.866 44 R HN -0.705 7.623 8.270 0.097 0.000 0.468 45 Q N -2.083 117.773 119.800 0.094 0.000 2.398 45 Q HA 0.002 4.354 4.340 0.020 0.000 0.204 45 Q C 2.226 178.244 176.000 0.030 0.000 0.932 45 Q CA 2.351 58.178 55.803 0.039 0.000 0.916 45 Q CB -0.286 28.463 28.738 0.018 0.000 1.024 45 Q HN 0.451 8.602 8.270 0.085 0.170 0.504 46 T N 2.447 117.027 114.554 0.043 0.000 2.925 46 T HA -0.149 4.215 4.350 0.023 0.000 0.245 46 T C 1.214 175.940 174.700 0.044 0.000 1.025 46 T CA 3.726 65.846 62.100 0.034 0.000 1.149 46 T CB 0.095 68.982 68.868 0.032 0.000 0.866 46 T HN -0.040 8.047 8.240 0.057 0.187 0.437 47 V N 2.894 122.849 119.914 0.067 0.000 2.250 47 V HA -0.493 3.666 4.120 0.066 0.000 0.250 47 V C 1.272 177.414 176.094 0.079 0.000 1.060 47 V CA 4.983 67.334 62.300 0.085 0.000 1.030 47 V CB -0.267 31.634 31.823 0.130 0.000 0.643 47 V HN 0.452 8.576 8.190 0.072 0.110 0.445 48 c N 0.582 119.227 118.600 0.076 0.000 2.304 48 c HA -0.597 3.985 4.570 0.020 0.000 0.269 48 c C 1.339 175.438 174.090 0.016 0.000 1.136 48 c CA 4.515 60.856 56.329 0.021 0.000 1.796 48 c CB -1.767 40.728 42.510 -0.024 0.000 2.017 48 c HN -0.052 8.118 8.230 0.097 0.118 0.431 49 N N -0.123 118.585 118.700 0.013 0.000 2.094 49 N HA -0.348 4.394 4.740 0.002 0.000 0.191 49 N C 2.010 177.530 175.510 0.017 0.000 1.023 49 N CA 3.808 56.864 53.050 0.010 0.000 0.857 49 N CB -0.897 37.595 38.487 0.008 0.000 1.013 49 N HN 0.311 8.699 8.380 0.013 0.000 0.426 50 c N -0.058 118.558 118.600 0.027 0.000 2.432 50 c HA -0.239 4.345 4.570 0.022 0.000 0.277 50 c C 2.135 176.243 174.090 0.031 0.000 1.249 50 c CA 3.039 59.385 56.329 0.029 0.000 1.725 50 c CB -1.506 41.025 42.510 0.035 0.000 2.028 50 c HN -0.227 7.919 8.230 0.032 0.104 0.477 51 L N 0.067 121.314 121.223 0.040 0.000 1.956 51 L HA -0.607 3.760 4.340 0.046 0.000 0.216 51 L C 2.187 179.073 176.870 0.026 0.000 1.073 51 L CA 3.509 58.375 54.840 0.042 0.000 0.762 51 L CB -1.108 40.986 42.059 0.057 0.000 0.889 51 L HN 0.517 8.664 8.230 0.048 0.111 0.433 52 K N -1.696 118.714 120.400 0.016 0.000 2.052 52 K HA -0.476 3.846 4.320 0.003 0.000 0.215 52 K C 3.066 179.671 176.600 0.009 0.000 1.053 52 K CA 3.546 59.836 56.287 0.006 0.000 0.934 52 K CB -0.549 31.950 32.500 -0.001 0.000 0.717 52 K HN 0.495 8.647 8.250 0.015 0.107 0.450 53 G N -1.805 107.002 108.800 0.012 0.000 2.418 53 G HA2 -0.248 3.717 3.960 0.009 0.000 0.217 53 G HA3 -0.248 3.719 3.960 0.012 0.000 0.217 53 G C 1.393 176.301 174.900 0.014 0.000 1.158 53 G CA 1.720 46.827 45.100 0.011 0.000 0.771 53 G HN 0.004 8.227 8.290 0.013 0.074 0.545 54 I N 2.392 122.973 120.570 0.019 0.000 2.233 54 I HA -0.401 3.780 4.170 0.019 0.000 0.243 54 I C 0.905 177.035 176.117 0.022 0.000 1.093 54 I CA 2.501 63.813 61.300 0.021 0.000 1.380 54 I CB -0.047 37.968 38.000 0.026 0.000 1.067 54 I HN -0.098 8.125 8.210 0.021 0.000 0.413 55 A N 0.063 122.896 122.820 0.021 0.000 1.929 55 A HA -0.462 3.870 4.320 0.020 0.000 0.221 55 A C 1.167 178.758 177.584 0.013 0.000 1.211 55 A CA 2.969 55.016 52.037 0.017 0.000 0.657 55 A CB -1.255 17.753 19.000 0.013 0.000 0.827 55 A HN 0.176 8.340 8.150 0.023 0.000 0.462 56 R N -1.492 119.014 120.500 0.010 0.000 2.311 56 R HA -0.362 3.981 4.340 0.004 0.000 0.255 56 R C 1.578 177.883 176.300 0.008 0.000 1.101 56 R CA 2.419 58.523 56.100 0.007 0.000 0.948 56 R CB 0.042 30.347 30.300 0.008 0.000 0.943 56 R HN -0.167 8.005 8.270 0.011 0.105 0.448 57 G N -5.358 103.450 108.800 0.013 0.000 2.775 57 G HA2 0.135 4.102 3.960 0.011 0.000 0.198 57 G HA3 0.135 4.106 3.960 0.018 0.000 0.198 57 G C -0.114 174.802 174.900 0.026 0.000 1.121 57 G CA -0.390 44.720 45.100 0.016 0.000 0.686 57 G HN -0.390 7.887 8.290 0.016 0.023 0.782 58 I N -0.347 120.245 120.570 0.036 0.000 3.238 58 I HA -0.555 3.654 4.170 0.065 0.000 0.231 58 I C 0.018 176.199 176.117 0.107 0.000 1.257 58 I CA 1.533 62.870 61.300 0.062 0.000 1.350 58 I CB 0.261 38.289 38.000 0.047 0.000 1.429 58 I HN -0.224 8.004 8.210 0.030 0.000 0.805 59 H N 1.584 120.651 119.070 -0.006 0.000 2.343 59 H HA 0.113 4.665 4.556 -0.006 0.000 0.322 59 H C -0.261 175.059 175.328 -0.013 0.000 1.194 59 H CA 0.843 56.886 56.048 -0.007 0.000 1.780 59 H CB 1.275 31.034 29.762 -0.005 0.000 1.521 59 H HN 0.060 8.440 8.280 0.167 0.000 0.638 60 N N 1.002 119.629 118.700 -0.122 0.000 2.813 60 N HA 0.110 4.749 4.740 -0.168 0.000 0.282 60 N C -1.664 173.803 175.510 -0.071 0.000 1.748 60 N CA -0.147 52.810 53.050 -0.154 0.000 0.860 60 N CB 0.959 39.323 38.487 -0.205 0.000 1.204 60 N HN -0.189 8.237 8.380 0.077 0.000 0.490 61 L N 2.406 123.599 121.223 -0.049 0.000 2.825 61 L HA -0.299 4.154 4.340 -0.046 -0.141 0.278 61 L C 0.227 177.056 176.870 -0.069 0.000 1.125 61 L CA 0.756 55.567 54.840 -0.048 0.000 1.023 61 L CB -0.626 41.415 42.059 -0.030 0.000 1.377 61 L HN -0.267 7.938 8.230 -0.043 0.000 0.471 62 N N 8.467 127.105 118.700 -0.102 0.000 3.322 62 N HA 0.068 4.755 4.740 -0.090 0.000 0.290 62 N C -0.144 175.294 175.510 -0.121 0.000 1.297 62 N CA -1.754 51.222 53.050 -0.122 0.000 1.167 62 N CB -1.007 37.373 38.487 -0.178 0.000 1.434 62 N HN 0.787 8.978 8.380 -0.118 0.118 0.526 63 L N 3.237 124.417 121.223 -0.071 0.000 2.064 63 L HA -0.394 3.922 4.340 -0.040 0.000 0.216 63 L C 0.433 177.281 176.870 -0.037 0.000 1.077 63 L CA 3.922 58.736 54.840 -0.044 0.000 0.766 63 L CB 0.029 42.073 42.059 -0.024 0.000 0.890 63 L HN -0.698 7.428 8.230 -0.060 0.068 0.435 64 N N -2.431 116.246 118.700 -0.039 0.000 2.061 64 N HA -0.512 4.227 4.740 -0.001 0.000 0.193 64 N C 1.897 177.402 175.510 -0.009 0.000 1.030 64 N CA 3.581 56.621 53.050 -0.017 0.000 0.856 64 N CB -1.025 37.451 38.487 -0.018 0.000 1.023 64 N HN 0.016 8.356 8.380 -0.045 0.013 0.424 65 N N 0.444 119.100 118.700 -0.074 0.000 2.084 65 N HA -0.268 4.519 4.740 0.078 0.000 0.190 65 N C 2.020 177.544 175.510 0.023 0.000 1.030 65 N CA 2.748 55.735 53.050 -0.104 0.000 0.849 65 N CB -0.571 37.590 38.487 -0.543 0.000 1.012 65 N HN -0.600 7.833 8.380 -0.115 -0.121 0.423 66 A N 1.623 124.407 122.820 -0.060 0.000 1.873 66 A HA -0.316 4.085 4.320 0.135 0.000 0.218 66 A C 2.145 179.794 177.584 0.109 0.000 1.193 66 A CA 2.935 55.008 52.037 0.059 0.000 0.629 66 A CB -0.479 18.531 19.000 0.017 0.000 0.826 66 A HN -0.020 7.980 8.150 -0.141 0.065 0.447 67 A N -4.191 118.671 122.820 0.069 0.000 2.172 67 A HA -0.164 4.202 4.320 0.077 0.000 0.216 67 A C 0.906 178.538 177.584 0.078 0.000 1.154 67 A CA 2.219 54.297 52.037 0.067 0.000 0.701 67 A CB -0.672 18.351 19.000 0.039 0.000 0.789 67 A HN 0.597 8.658 8.150 0.037 0.111 0.465 68 S N -3.504 112.260 115.700 0.107 0.000 2.535 68 S HA -0.016 4.503 4.470 0.081 0.000 0.214 68 S C 1.605 176.291 174.600 0.143 0.000 0.980 68 S CA -0.013 58.258 58.200 0.118 0.000 0.907 68 S CB 0.018 63.300 63.200 0.137 0.000 0.790 68 S HN -0.457 7.783 8.310 0.116 0.140 0.510 69 I N 3.744 124.425 120.570 0.186 0.000 2.127 69 I HA -0.252 3.986 4.170 0.112 0.000 0.241 69 I C -1.813 174.341 176.117 0.062 0.000 1.075 69 I CA 5.838 67.224 61.300 0.143 0.000 1.334 69 I CB -2.084 36.014 38.000 0.163 0.000 1.040 69 I HN 0.184 8.292 8.210 0.189 0.215 0.405 70 P HA -0.201 4.239 4.420 0.032 0.000 0.215 70 P C 1.640 178.957 177.300 0.028 0.000 1.157 70 P CA 3.347 66.471 63.100 0.040 0.000 0.863 70 P CB -0.653 31.074 31.700 0.045 0.000 0.787 71 S N -1.767 113.952 115.700 0.032 0.000 2.368 71 S HA -0.300 4.181 4.470 0.017 0.000 0.225 71 S C 2.227 176.834 174.600 0.012 0.000 1.030 71 S CA 3.609 61.822 58.200 0.022 0.000 0.999 71 S CB -0.229 62.988 63.200 0.028 0.000 0.844 71 S HN 0.139 8.475 8.310 0.043 0.000 0.459 72 K N 1.312 121.719 120.400 0.012 0.000 2.103 72 K HA -0.118 4.196 4.320 -0.010 0.000 0.204 72 K C 0.494 177.076 176.600 -0.029 0.000 1.052 72 K CA 2.168 58.448 56.287 -0.013 0.000 0.945 72 K CB 0.573 33.060 32.500 -0.022 0.000 0.722 72 K HN -0.505 7.751 8.250 0.027 0.010 0.443 73 c N -2.346 116.239 118.600 -0.023 0.000 2.336 73 c HA 0.263 4.809 4.570 -0.039 0.000 0.332 73 c C -0.363 173.719 174.090 -0.013 0.000 1.375 73 c CA -1.605 54.707 56.329 -0.028 0.000 1.785 73 c CB -2.246 40.243 42.510 -0.035 0.000 2.407 73 c HN 0.001 8.040 8.230 -0.009 0.186 0.562 74 N N 1.840 120.536 118.700 -0.007 0.000 2.756 74 N HA -0.395 4.349 4.740 0.005 0.000 0.269 74 N C -1.268 174.247 175.510 0.008 0.000 0.949 74 N CA 1.470 54.520 53.050 -0.002 0.000 0.845 74 N CB -0.694 37.785 38.487 -0.013 0.000 0.919 74 N HN 0.050 8.354 8.380 -0.009 0.070 0.566 75 V N -0.176 119.760 119.914 0.036 0.000 3.276 75 V HA 0.070 4.233 4.120 0.071 0.000 0.319 75 V C -1.390 174.824 176.094 0.200 0.000 1.427 75 V CA -2.621 59.743 62.300 0.108 0.000 1.102 75 V CB 0.889 32.763 31.823 0.085 0.000 1.020 75 V HN -0.478 7.716 8.190 0.030 0.014 0.456 76 N N 0.218 118.979 118.700 0.100 0.000 2.942 76 N HA -0.392 4.364 4.740 0.027 0.000 0.284 76 N C -1.189 174.332 175.510 0.018 0.000 1.019 76 N CA 1.443 54.528 53.050 0.059 0.000 0.879 76 N CB -1.077 37.438 38.487 0.047 0.000 0.917 76 N HN 0.318 8.665 8.380 0.064 0.072 0.606 77 V N -0.858 119.021 119.914 -0.058 0.000 2.513 77 V HA 0.327 4.294 4.120 -0.255 0.000 0.299 77 V C -1.301 174.728 176.094 -0.108 0.000 1.035 77 V CA -2.664 59.497 62.300 -0.230 0.000 0.889 77 V CB 1.899 33.386 31.823 -0.561 0.000 0.988 77 V HN -0.240 7.912 8.190 -0.011 0.031 0.440 78 P HA -0.083 4.276 4.420 -0.101 0.000 0.230 78 P C -0.865 176.458 177.300 0.039 0.000 1.158 78 P CA 0.838 63.844 63.100 -0.157 0.000 0.769 78 P CB 0.114 31.529 31.700 -0.475 0.000 0.807 79 Y N -1.162 119.115 120.300 -0.039 0.000 2.844 79 Y HA -0.491 4.113 4.550 0.090 0.000 0.229 79 Y C -0.293 175.639 175.900 0.052 0.000 1.054 79 Y CA 1.065 59.187 58.100 0.037 0.000 1.124 79 Y CB -1.733 36.725 38.460 -0.003 0.000 1.073 79 Y HN -0.076 8.205 8.280 0.141 0.084 0.613 80 T N -1.285 113.243 114.554 -0.043 0.000 12.940 80 T HA -0.519 3.821 4.350 -0.017 0.000 0.419 80 T C -0.467 174.207 174.700 -0.043 0.000 1.444 80 T CA 3.907 65.958 62.100 -0.081 0.000 2.373 80 T CB -0.248 68.496 68.868 -0.207 0.000 2.821 80 T HN -0.057 8.150 8.240 0.070 0.075 0.696 81 I N -1.419 119.124 120.570 -0.045 0.000 6.631 81 I HA -0.389 3.827 4.170 0.076 0.000 0.126 81 I C -1.277 174.843 176.117 0.005 0.000 1.826 81 I CA 0.996 62.314 61.300 0.030 0.000 2.046 81 I CB -2.716 35.319 38.000 0.059 0.000 3.516 81 I HN 0.305 8.364 8.210 -0.139 0.067 0.172 82 S N 1.251 116.940 115.700 -0.018 0.000 2.607 82 S HA 0.417 4.884 4.470 -0.006 0.000 0.273 82 S C -1.523 173.068 174.600 -0.015 0.000 1.148 82 S CA -2.087 56.103 58.200 -0.016 0.000 0.833 82 S CB 1.872 65.057 63.200 -0.024 0.000 1.130 82 S HN -0.592 7.693 8.310 -0.041 0.000 0.470 83 P HA -0.160 4.257 4.420 -0.006 0.000 0.215 83 P C -0.666 176.630 177.300 -0.008 0.000 1.157 83 P CA 1.949 65.044 63.100 -0.009 0.000 0.874 83 P CB 0.101 31.794 31.700 -0.012 0.000 0.790 84 D N -6.327 114.064 120.400 -0.014 0.000 2.755 84 D HA -0.033 4.601 4.640 -0.010 0.000 0.257 84 D C -0.874 175.410 176.300 -0.028 0.000 1.291 84 D CA -1.889 52.101 54.000 -0.016 0.000 0.836 84 D CB -1.458 39.333 40.800 -0.014 0.000 1.059 84 D HN -0.058 8.288 8.370 -0.017 0.014 0.486 85 I N 0.379 120.927 120.570 -0.037 0.000 3.442 85 I HA -0.542 3.578 4.170 -0.084 0.000 0.358 85 I C -1.831 174.238 176.117 -0.080 0.000 1.163 85 I CA 1.565 62.820 61.300 -0.075 0.000 1.629 85 I CB 0.718 38.662 38.000 -0.094 0.000 1.237 85 I HN -0.323 7.701 8.210 -0.027 0.170 0.453 86 D N 9.343 129.688 120.400 -0.091 0.000 2.198 86 D HA 0.328 4.932 4.640 -0.060 0.000 0.245 86 D C 0.538 176.774 176.300 -0.107 0.000 1.079 86 D CA -0.634 53.320 54.000 -0.077 0.000 0.854 86 D CB 1.242 42.007 40.800 -0.059 0.000 1.148 86 D HN 0.227 8.539 8.370 -0.096 0.000 0.456 87 c N 3.608 122.158 118.600 -0.084 0.000 2.419 87 c HA -0.115 4.391 4.570 -0.107 0.000 0.283 87 c C 1.344 175.383 174.090 -0.084 0.000 1.373 87 c CA 1.610 57.890 56.329 -0.081 0.000 1.781 87 c CB -1.185 41.298 42.510 -0.044 0.000 1.886 87 c HN 0.161 8.354 8.230 -0.062 0.000 0.520 88 S N -0.882 114.771 115.700 -0.078 0.000 2.515 88 S HA -0.202 4.214 4.470 -0.091 0.000 0.231 88 S C 0.294 174.831 174.600 -0.105 0.000 0.987 88 S CA 1.344 59.494 58.200 -0.085 0.000 0.936 88 S CB -0.831 62.331 63.200 -0.063 0.000 0.766 88 S HN 0.275 8.496 8.310 -0.069 0.047 0.528 89 R N -1.892 118.552 120.500 -0.092 0.000 2.586 89 R HA 0.192 4.493 4.340 -0.064 0.000 0.336 89 R C -0.948 175.365 176.300 0.023 0.000 1.060 89 R CA -1.485 54.587 56.100 -0.046 0.000 1.079 89 R CB -0.180 30.109 30.300 -0.019 0.000 1.317 89 R HN -0.713 7.455 8.270 -0.097 0.044 0.568 90 I N 0.143 120.679 120.570 -0.057 0.000 2.793 90 I HA -0.127 4.168 4.170 0.207 0.000 0.313 90 I C -1.743 174.416 176.117 0.071 0.000 0.998 90 I CA -0.665 60.684 61.300 0.082 0.000 1.140 90 I CB 2.057 40.029 38.000 -0.047 0.000 1.327 90 I HN -0.859 7.201 8.210 -0.118 0.080 0.491 91 Y N 0.000 120.334 120.300 0.057 0.000 2.660 91 Y HA 0.000 4.562 4.550 0.021 0.000 0.201 91 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 91 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 91 Y HN 0.000 8.573 8.280 0.489 0.000 0.758