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 1q8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMAQAGEVV LKMKVEGMTC HSCTSTIEGK IGKLQGVQRI KVSLDNQEAT DATA SEQUENCE IVYQPHLISV EEMKKQIEAM GFPAFVKKQP KYLK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 4.083 119.780 115.700 -0.005 0.000 2.429 2 S HA 0.166 4.631 4.470 -0.008 0.000 0.292 2 S C 0.388 174.983 174.600 -0.008 0.000 1.183 2 S CA 0.090 58.285 58.200 -0.008 0.000 1.088 2 S CB 0.429 63.623 63.200 -0.010 0.000 1.018 2 S HN 0.043 8.350 8.310 -0.005 0.000 0.511 3 M N 2.545 122.141 119.600 -0.008 0.000 2.213 3 M HA -0.204 4.273 4.480 -0.006 0.000 0.263 3 M C 0.055 176.350 176.300 -0.008 0.000 1.062 3 M CA 1.906 57.202 55.300 -0.007 0.000 1.105 3 M CB 0.353 32.950 32.600 -0.006 0.000 1.385 3 M HN 0.329 8.614 8.290 -0.008 0.000 0.417 4 A N -2.228 120.585 122.820 -0.012 0.000 1.630 4 A HA 0.087 4.399 4.320 -0.013 0.000 0.137 4 A C -1.060 176.509 177.584 -0.024 0.000 1.545 4 A CA 0.150 52.178 52.037 -0.015 0.000 2.738 4 A CB 0.293 19.286 19.000 -0.012 0.000 2.874 4 A HN -0.616 7.500 8.150 -0.013 0.026 1.311 5 Q N 0.808 120.590 119.800 -0.030 0.000 2.730 5 Q HA 0.264 4.877 4.340 -0.058 -0.307 0.244 5 Q C -0.995 174.979 176.000 -0.043 0.000 1.176 5 Q CA -1.039 54.735 55.803 -0.049 0.000 1.024 5 Q CB -1.219 27.483 28.738 -0.059 0.000 1.215 5 Q HN 0.229 8.485 8.270 -0.024 0.000 0.542 6 A N 1.705 124.504 122.820 -0.034 0.000 1.989 6 A HA 0.338 4.645 4.320 -0.020 0.000 0.201 6 A C 0.321 177.895 177.584 -0.016 0.000 1.720 6 A CA 0.804 52.828 52.037 -0.021 0.000 0.956 6 A CB 0.853 19.846 19.000 -0.013 0.000 1.094 6 A HN -0.365 7.765 8.150 -0.033 0.000 0.561 7 G N -3.147 105.644 108.800 -0.014 0.000 2.484 7 G HA2 -0.147 3.824 3.960 0.018 0.000 0.218 7 G HA3 -0.147 3.814 3.960 0.001 0.000 0.218 7 G C -1.151 173.742 174.900 -0.012 0.000 1.130 7 G CA 0.460 45.560 45.100 0.001 0.000 0.784 7 G HN 0.540 8.820 8.290 -0.017 0.000 0.543 8 E N -3.958 116.208 120.200 -0.057 0.000 2.456 8 E HA 0.441 4.787 4.350 -0.152 -0.088 0.278 8 E C -2.128 174.355 176.600 -0.196 0.000 1.034 8 E CA -1.744 54.579 56.400 -0.129 0.000 0.846 8 E CB 3.000 32.643 29.700 -0.095 0.000 1.460 8 E HN -0.848 7.511 8.360 -0.053 -0.031 0.463 9 V N -5.865 113.836 119.914 -0.354 0.000 3.007 9 V HA 0.510 4.502 4.120 -0.214 0.000 0.311 9 V C -2.036 173.866 176.094 -0.321 0.000 1.120 9 V CA -1.914 60.162 62.300 -0.373 0.000 0.980 9 V CB 3.525 35.021 31.823 -0.544 0.000 1.033 9 V HN 0.286 8.210 8.190 -0.443 0.000 0.429 10 V N -0.334 119.495 119.914 -0.142 0.000 2.577 10 V HA 0.588 4.862 4.120 0.007 -0.149 0.303 10 V C -1.205 174.910 176.094 0.036 0.000 1.042 10 V CA -1.537 60.748 62.300 -0.025 0.000 0.872 10 V CB 2.561 34.375 31.823 -0.015 0.000 0.998 10 V HN -0.028 8.093 8.190 -0.115 0.000 0.423 11 L N 7.421 128.706 121.223 0.103 0.000 2.401 11 L HA 0.328 4.710 4.340 0.071 0.000 0.263 11 L C -1.143 175.769 176.870 0.069 0.000 1.004 11 L CA -0.647 54.252 54.840 0.098 0.000 0.881 11 L CB 1.089 43.239 42.059 0.151 0.000 1.219 11 L HN -0.121 8.194 8.230 0.143 0.000 0.441 12 K N 5.868 126.298 120.400 0.050 0.000 2.150 12 K HA 0.056 4.583 4.320 0.034 -0.187 0.261 12 K C -0.612 176.011 176.600 0.038 0.000 1.127 12 K CA -0.250 56.060 56.287 0.039 0.000 0.989 12 K CB -0.415 32.105 32.500 0.035 0.000 1.475 12 K HN 0.240 8.518 8.250 0.046 0.000 0.391 13 M N 5.438 125.054 119.600 0.026 0.000 2.277 13 M HA 0.007 4.507 4.480 0.034 0.000 0.350 13 M C -1.279 175.023 176.300 0.003 0.000 1.180 13 M CA 0.165 55.474 55.300 0.014 0.000 1.103 13 M CB 2.200 34.793 32.600 -0.010 0.000 1.577 13 M HN -0.208 8.074 8.290 0.021 0.020 0.459 14 K N 4.258 124.671 120.400 0.022 0.000 2.354 14 K HA 0.287 4.617 4.320 0.016 0.000 0.257 14 K C -1.099 175.412 176.600 -0.148 0.000 1.062 14 K CA -1.469 54.838 56.287 0.032 0.000 0.971 14 K CB 0.745 33.360 32.500 0.190 0.000 1.305 14 K HN -0.080 8.201 8.250 0.051 0.000 0.449 15 V N 7.152 126.956 119.914 -0.183 0.000 3.432 15 V HA -0.211 3.792 4.120 -0.413 -0.130 0.304 15 V C -0.730 175.186 176.094 -0.296 0.000 1.107 15 V CA 1.346 63.469 62.300 -0.296 0.000 1.153 15 V CB 1.123 32.820 31.823 -0.211 0.000 1.072 15 V HN 0.070 8.192 8.190 -0.114 0.000 0.485 16 E N 1.952 121.988 120.200 -0.272 0.000 2.171 16 E HA 0.218 4.582 4.350 0.023 0.000 0.271 16 E C -0.216 176.402 176.600 0.031 0.000 0.916 16 E CA -1.717 54.633 56.400 -0.083 0.000 0.774 16 E CB 2.938 32.586 29.700 -0.086 0.000 1.128 16 E HN -0.198 8.018 8.360 -0.240 0.000 0.403 17 G N 4.542 113.339 108.800 -0.006 0.000 3.094 17 G HA2 -0.132 3.592 3.960 -0.393 0.000 0.208 17 G HA3 -0.132 3.685 3.960 -0.237 0.000 0.208 17 G C -0.600 174.406 174.900 0.176 0.000 1.189 17 G CA 0.250 45.275 45.100 -0.125 0.000 0.856 17 G HN 0.748 9.051 8.290 0.023 0.000 0.510 18 M N -1.733 117.979 119.600 0.186 0.000 7.303 18 M HA -0.577 3.987 4.480 -0.074 -0.129 0.147 18 M C -0.756 175.544 176.300 0.000 0.000 0.481 18 M CA 3.083 58.368 55.300 -0.024 0.000 1.308 18 M CB -1.195 31.178 32.600 -0.378 0.000 0.437 18 M HN -0.020 8.230 8.290 0.173 0.145 0.259 19 T N -5.801 108.773 114.554 0.033 0.000 3.250 19 T HA 0.127 4.498 4.350 0.036 0.000 0.265 19 T C 0.080 174.835 174.700 0.092 0.000 0.973 19 T CA 0.326 62.451 62.100 0.043 0.000 1.040 19 T CB 2.611 71.487 68.868 0.013 0.000 1.167 19 T HN -0.077 8.181 8.240 0.070 0.024 0.471 20 C N 3.418 122.802 119.300 0.140 0.000 2.706 20 C HA 0.103 4.728 4.460 0.276 0.000 0.265 20 C C -1.501 173.683 174.990 0.324 0.000 1.413 20 C CA 0.564 59.713 59.018 0.218 0.000 0.938 20 C CB -0.599 27.222 27.740 0.134 0.000 1.889 20 C HN 0.142 8.455 8.230 0.139 0.000 0.702 21 H N 0.576 119.759 119.070 0.189 0.000 2.702 21 H HA -0.446 4.289 4.556 0.297 0.000 0.328 21 H C -0.683 174.785 175.328 0.233 0.000 1.111 21 H CA 0.778 56.948 56.048 0.203 0.000 1.109 21 H CB -0.866 28.919 29.762 0.038 0.000 1.606 21 H HN 0.361 8.746 8.280 0.175 0.000 0.399 22 S N -1.757 114.170 115.700 0.378 0.000 2.420 22 S HA -0.330 4.222 4.470 0.136 0.000 0.237 22 S C -0.181 174.548 174.600 0.214 0.000 1.023 22 S CA 3.287 61.608 58.200 0.202 0.000 0.991 22 S CB 0.446 63.669 63.200 0.039 0.000 0.792 22 S HN 0.429 9.008 8.310 0.449 0.000 0.488 23 C N -3.756 115.746 119.300 0.337 0.000 3.325 23 C HA 0.136 4.678 4.460 0.137 0.000 0.136 23 C C -0.065 175.004 174.990 0.131 0.000 2.671 23 C CA 0.560 59.703 59.018 0.207 0.000 0.876 23 C CB 0.630 28.503 27.740 0.221 0.000 1.359 23 C HN -0.419 8.108 8.230 0.570 0.045 0.680 24 T N -2.026 112.560 114.554 0.054 0.000 8.953 24 T HA -0.578 3.644 4.350 -0.214 0.000 0.377 24 T C 0.768 175.444 174.700 -0.040 0.000 1.724 24 T CA 2.419 64.449 62.100 -0.116 0.000 2.600 24 T CB -1.502 67.264 68.868 -0.169 0.000 2.851 24 T HN 0.469 8.804 8.240 0.159 0.000 1.242 25 S N 1.232 116.935 115.700 0.005 0.000 2.395 25 S HA -0.133 4.330 4.470 -0.010 0.000 0.225 25 S C 1.537 176.135 174.600 -0.004 0.000 1.027 25 S CA 3.464 61.664 58.200 -0.000 0.000 0.965 25 S CB 0.089 63.296 63.200 0.012 0.000 0.812 25 S HN -0.513 7.676 8.310 0.034 0.141 0.482 26 T N 0.412 114.970 114.554 0.008 0.000 2.867 26 T HA -0.266 4.086 4.350 0.003 0.000 0.268 26 T C 1.664 176.359 174.700 -0.008 0.000 1.057 26 T CA 2.901 65.005 62.100 0.007 0.000 1.136 26 T CB -0.609 68.275 68.868 0.026 0.000 0.874 26 T HN -0.015 8.230 8.240 0.023 0.010 0.466 27 I N 1.243 121.799 120.570 -0.023 0.000 2.394 27 I HA -0.369 3.780 4.170 -0.035 0.000 0.251 27 I C 1.409 177.495 176.117 -0.051 0.000 1.136 27 I CA 3.307 64.576 61.300 -0.051 0.000 1.425 27 I CB -0.718 37.212 38.000 -0.116 0.000 1.079 27 I HN -0.490 7.579 8.210 -0.022 0.128 0.425 28 E N 0.993 121.167 120.200 -0.045 0.000 2.023 28 E HA -0.386 3.938 4.350 -0.043 0.000 0.196 28 E C 2.544 179.127 176.600 -0.029 0.000 1.003 28 E CA 3.490 59.867 56.400 -0.037 0.000 0.809 28 E CB -0.351 29.331 29.700 -0.029 0.000 0.755 28 E HN -0.498 7.713 8.360 -0.041 0.124 0.449 29 G N -2.832 105.955 108.800 -0.023 0.000 2.484 29 G HA2 -0.243 3.706 3.960 -0.018 0.000 0.218 29 G HA3 -0.243 3.708 3.960 -0.015 0.000 0.218 29 G C 0.980 175.867 174.900 -0.022 0.000 1.130 29 G CA 1.117 46.205 45.100 -0.019 0.000 0.784 29 G HN -0.465 7.813 8.290 -0.020 0.000 0.543 30 K N 2.244 122.629 120.400 -0.025 0.000 2.007 30 K HA -0.215 4.091 4.320 -0.025 0.000 0.206 30 K C 2.489 179.065 176.600 -0.039 0.000 1.047 30 K CA 2.567 58.837 56.287 -0.029 0.000 0.937 30 K CB -0.077 32.407 32.500 -0.027 0.000 0.718 30 K HN -0.602 7.477 8.250 -0.026 0.155 0.438 31 I N -1.612 118.932 120.570 -0.044 0.000 2.361 31 I HA -0.314 3.819 4.170 -0.062 0.000 0.251 31 I C 2.344 178.435 176.117 -0.042 0.000 1.133 31 I CA 2.866 64.135 61.300 -0.051 0.000 1.413 31 I CB 0.025 37.994 38.000 -0.052 0.000 1.073 31 I HN -0.021 8.163 8.210 -0.043 0.000 0.424 32 G N -2.410 106.371 108.800 -0.032 0.000 2.572 32 G HA2 -0.172 3.775 3.960 -0.021 0.000 0.216 32 G HA3 -0.172 3.776 3.960 -0.020 0.000 0.216 32 G C -0.290 174.596 174.900 -0.023 0.000 1.133 32 G CA 0.724 45.810 45.100 -0.024 0.000 0.791 32 G HN -0.415 7.836 8.290 -0.032 0.020 0.538 33 K N -1.143 119.240 120.400 -0.027 0.000 2.374 33 K HA -0.004 4.304 4.320 -0.020 0.000 0.196 33 K C -0.029 176.551 176.600 -0.033 0.000 1.023 33 K CA -0.737 55.535 56.287 -0.025 0.000 1.103 33 K CB 0.124 32.611 32.500 -0.022 0.000 0.848 33 K HN -0.774 7.286 8.250 -0.030 0.171 0.528 34 L N 1.295 122.491 121.223 -0.046 0.000 2.410 34 L HA -0.110 4.192 4.340 -0.064 0.000 0.273 34 L C -0.208 176.630 176.870 -0.054 0.000 1.144 34 L CA 0.306 55.106 54.840 -0.065 0.000 0.863 34 L CB -0.136 41.863 42.059 -0.099 0.000 1.140 34 L HN -0.848 7.188 8.230 -0.046 0.166 0.463 35 Q N 3.415 123.184 119.800 -0.052 0.000 2.368 35 Q HA -0.063 4.262 4.340 -0.025 0.000 0.237 35 Q C 0.819 176.794 176.000 -0.041 0.000 0.987 35 Q CA 0.375 56.157 55.803 -0.036 0.000 0.896 35 Q CB 0.788 29.510 28.738 -0.028 0.000 1.241 35 Q HN 0.187 8.424 8.270 -0.056 0.000 0.485 36 G N -0.496 108.289 108.800 -0.026 0.000 2.166 36 G HA2 -0.346 3.592 3.960 -0.037 0.000 0.260 36 G HA3 -0.346 3.578 3.960 -0.061 0.000 0.260 36 G C -1.084 173.831 174.900 0.026 0.000 0.986 36 G CA 0.539 45.620 45.100 -0.031 0.000 0.683 36 G HN 0.424 8.704 8.290 -0.017 0.000 0.527 37 V N -0.248 119.682 119.914 0.026 0.000 2.465 37 V HA 0.013 4.222 4.120 0.149 0.000 0.279 37 V C -0.201 175.923 176.094 0.049 0.000 1.045 37 V CA -0.226 62.112 62.300 0.064 0.000 0.938 37 V CB 0.028 31.861 31.823 0.018 0.000 0.986 37 V HN -0.681 7.445 8.190 0.001 0.064 0.467 38 Q N 7.540 127.379 119.800 0.065 0.000 2.080 38 Q HA 0.059 4.416 4.340 0.028 0.000 0.195 38 Q C 0.250 176.269 176.000 0.032 0.000 0.989 38 Q CA 0.584 56.409 55.803 0.037 0.000 0.838 38 Q CB 0.711 29.466 28.738 0.028 0.000 0.915 38 Q HN 0.351 8.576 8.270 0.104 0.107 0.482 39 R N -0.562 119.961 120.500 0.037 0.000 2.596 39 R HA 0.237 4.589 4.340 0.020 0.000 0.267 39 R C -1.731 174.589 176.300 0.034 0.000 1.026 39 R CA -0.884 55.233 56.100 0.028 0.000 1.087 39 R CB 2.082 32.397 30.300 0.023 0.000 1.132 39 R HN -0.328 7.970 8.270 0.046 0.000 0.531 40 I N 1.209 121.791 120.570 0.021 0.000 2.651 40 I HA 0.113 4.297 4.170 0.022 0.000 0.287 40 I C -2.387 173.733 176.117 0.005 0.000 1.244 40 I CA -0.388 60.920 61.300 0.014 0.000 1.061 40 I CB 2.395 40.398 38.000 0.005 0.000 1.286 40 I HN 0.237 8.456 8.210 0.015 0.000 0.434 41 K N 7.855 128.258 120.400 0.005 0.000 2.477 41 K HA 0.413 4.731 4.320 -0.004 0.000 0.255 41 K C -2.091 174.505 176.600 -0.008 0.000 0.952 41 K CA -2.296 53.990 56.287 -0.001 0.000 0.826 41 K CB 4.356 36.859 32.500 0.004 0.000 1.331 41 K HN 0.041 8.297 8.250 0.009 0.000 0.437 42 V N 1.891 121.797 119.914 -0.013 0.000 2.612 42 V HA 0.177 4.284 4.120 -0.023 0.000 0.301 42 V C -0.869 175.216 176.094 -0.015 0.000 1.059 42 V CA -1.452 60.835 62.300 -0.022 0.000 0.886 42 V CB 2.904 34.706 31.823 -0.034 0.000 1.007 42 V HN 0.355 8.538 8.190 -0.011 0.000 0.426 43 S N 5.178 120.872 115.700 -0.010 0.000 2.661 43 S HA 0.160 4.629 4.470 -0.001 0.000 0.265 43 S C -0.520 174.084 174.600 0.007 0.000 1.225 43 S CA -0.530 57.671 58.200 0.000 0.000 0.986 43 S CB 0.850 64.056 63.200 0.009 0.000 1.008 43 S HN 0.018 8.200 8.310 -0.013 0.121 0.565 44 L N 1.227 122.459 121.223 0.015 0.000 2.376 44 L HA 0.183 4.538 4.340 0.025 0.000 0.267 44 L C 0.875 177.794 176.870 0.082 0.000 1.035 44 L CA -0.027 54.827 54.840 0.023 0.000 0.800 44 L CB 0.274 42.323 42.059 -0.016 0.000 1.290 44 L HN 0.164 8.401 8.230 0.012 0.000 0.462 45 D N -3.666 116.817 120.400 0.138 0.000 4.570 45 D HA -0.524 4.400 4.640 0.473 0.000 0.219 45 D C 0.470 176.893 176.300 0.206 0.000 0.595 45 D CA 3.281 57.440 54.000 0.265 0.000 1.484 45 D CB -1.093 39.781 40.800 0.124 0.000 0.932 45 D HN 0.422 8.806 8.370 0.024 0.000 0.407 46 N N 0.541 119.301 118.700 0.101 0.000 2.434 46 N HA -0.106 4.677 4.740 0.018 -0.033 0.196 46 N C -0.734 174.760 175.510 -0.026 0.000 1.183 46 N CA 0.361 53.436 53.050 0.042 0.000 0.849 46 N CB 0.288 38.833 38.487 0.096 0.000 0.992 46 N HN -0.102 8.336 8.380 0.097 0.000 0.460 47 Q N -3.634 116.161 119.800 -0.009 0.000 2.388 47 Q HA -0.506 4.000 4.340 -0.012 -0.173 0.346 47 Q C -1.048 174.916 176.000 -0.060 0.000 1.319 47 Q CA 0.725 56.496 55.803 -0.053 0.000 1.023 47 Q CB -1.550 27.084 28.738 -0.174 0.000 1.247 47 Q HN -0.694 7.384 8.270 0.067 0.232 0.411 48 E N 0.177 120.366 120.200 -0.018 0.000 2.059 48 E HA -0.122 4.375 4.350 -0.019 -0.158 0.262 48 E C -1.095 175.498 176.600 -0.013 0.000 1.230 48 E CA -0.366 56.029 56.400 -0.007 0.000 0.951 48 E CB 0.224 29.938 29.700 0.023 0.000 1.038 48 E HN -0.134 8.226 8.360 0.003 0.002 0.425 49 A N 7.536 130.339 122.820 -0.029 0.000 2.454 49 A HA 0.095 4.522 4.320 -0.024 -0.122 0.260 49 A C -1.271 176.312 177.584 -0.000 0.000 1.106 49 A CA -0.208 51.815 52.037 -0.024 0.000 0.780 49 A CB 0.978 19.952 19.000 -0.043 0.000 1.044 49 A HN -0.035 8.088 8.150 -0.044 0.000 0.498 50 T N 7.241 121.800 114.554 0.008 0.000 3.150 50 T HA 0.292 4.663 4.350 0.034 0.000 0.383 50 T C -1.127 173.593 174.700 0.035 0.000 1.313 50 T CA 0.025 62.141 62.100 0.025 0.000 1.235 50 T CB -0.036 68.844 68.868 0.020 0.000 1.088 50 T HN 0.373 8.501 8.240 0.001 0.113 0.556 51 I N 6.916 127.520 120.570 0.058 0.000 2.441 51 I HA 0.143 4.347 4.170 0.058 0.000 0.295 51 I C -2.065 174.155 176.117 0.170 0.000 0.994 51 I CA -1.268 60.083 61.300 0.084 0.000 1.144 51 I CB 2.378 40.409 38.000 0.051 0.000 1.314 51 I HN -0.068 8.180 8.210 0.063 0.000 0.445 52 V N 5.619 125.619 119.914 0.144 0.000 2.483 52 V HA 0.749 5.106 4.120 0.091 -0.183 0.295 52 V C -0.724 175.490 176.094 0.200 0.000 1.035 52 V CA -2.112 60.258 62.300 0.117 0.000 0.896 52 V CB 1.459 33.303 31.823 0.035 0.000 0.986 52 V HN 0.152 8.281 8.190 0.100 0.121 0.447 53 Y N 1.599 121.885 120.300 -0.025 0.000 2.609 53 Y HA 0.443 5.101 4.550 -0.043 -0.134 0.336 53 Y C -2.856 173.013 175.900 -0.051 0.000 1.129 53 Y CA -2.174 55.900 58.100 -0.043 0.000 1.040 53 Y CB 2.107 40.536 38.460 -0.052 0.000 1.310 53 Y HN 0.638 8.788 8.280 -0.217 0.000 0.460 54 Q N -0.190 119.598 119.800 -0.020 0.000 2.327 54 Q HA 0.414 4.816 4.340 -0.103 -0.124 0.254 54 Q C -0.789 175.125 176.000 -0.144 0.000 0.952 54 Q CA -2.637 53.100 55.803 -0.110 0.000 0.884 54 Q CB 0.133 28.812 28.738 -0.098 0.000 1.224 54 Q HN 0.302 8.719 8.270 0.055 -0.113 0.422 55 P HA 0.257 4.664 4.420 -0.021 0.000 0.228 55 P C -1.657 175.715 177.300 0.119 0.000 1.764 55 P CA -0.143 62.955 63.100 -0.004 0.000 0.929 55 P CB -1.255 30.431 31.700 -0.023 0.000 1.675 56 H N -5.220 113.895 119.070 0.076 0.000 3.334 56 H HA 0.183 4.772 4.556 0.054 0.000 0.256 56 H C -1.149 174.215 175.328 0.060 0.000 1.162 56 H CA -0.199 55.883 56.048 0.058 0.000 1.030 56 H CB 0.697 30.479 29.762 0.033 0.000 2.151 56 H HN -0.113 7.866 8.280 -0.350 0.090 0.742 57 L N -0.326 120.837 121.223 -0.100 0.000 2.541 57 L HA 0.240 4.586 4.340 0.010 0.000 0.187 57 L C -0.251 176.613 176.870 -0.011 0.000 1.098 57 L CA 1.025 55.837 54.840 -0.047 0.000 0.846 57 L CB 2.031 44.031 42.059 -0.099 0.000 1.151 57 L HN -0.262 7.901 8.230 -0.112 0.000 0.492 58 I N -3.390 117.170 120.570 -0.016 0.000 2.961 58 I HA 0.056 4.217 4.170 -0.016 0.000 0.303 58 I C -2.067 173.977 176.117 -0.122 0.000 1.505 58 I CA -0.914 60.355 61.300 -0.051 0.000 0.964 58 I CB 3.210 41.157 38.000 -0.087 0.000 1.348 58 I HN -0.441 7.771 8.210 0.005 0.000 0.508 59 S N 4.898 120.519 115.700 -0.131 0.000 2.422 59 S HA 0.259 4.565 4.470 -0.274 0.000 0.298 59 S C 0.498 174.884 174.600 -0.356 0.000 1.118 59 S CA -0.759 57.317 58.200 -0.206 0.000 1.083 59 S CB 0.333 63.527 63.200 -0.010 0.000 0.971 59 S HN 0.136 8.397 8.310 -0.081 0.000 0.478 60 V N 7.117 126.616 119.914 -0.691 0.000 2.867 60 V HA -0.361 3.546 4.120 -0.354 0.000 0.260 60 V C 1.064 177.039 176.094 -0.198 0.000 1.099 60 V CA 2.829 64.867 62.300 -0.438 0.000 1.122 60 V CB -0.400 31.120 31.823 -0.506 0.000 0.708 60 V HN 0.616 7.984 8.190 -1.370 0.000 0.490 61 E N -0.135 119.986 120.200 -0.131 0.000 2.106 61 E HA -0.322 4.004 4.350 -0.041 0.000 0.192 61 E C 1.818 178.387 176.600 -0.052 0.000 0.984 61 E CA 2.982 59.353 56.400 -0.048 0.000 0.806 61 E CB -0.188 29.517 29.700 0.008 0.000 0.750 61 E HN 0.141 8.356 8.360 -0.149 0.055 0.458 62 E N -0.389 119.773 120.200 -0.063 0.000 2.106 62 E HA -0.252 4.079 4.350 -0.032 0.000 0.192 62 E C 2.247 178.813 176.600 -0.057 0.000 0.984 62 E CA 2.261 58.632 56.400 -0.049 0.000 0.806 62 E CB -0.727 28.945 29.700 -0.047 0.000 0.750 62 E HN -0.596 7.603 8.360 -0.080 0.113 0.458 63 M N -2.302 117.248 119.600 -0.083 0.000 2.213 63 M HA -0.256 4.186 4.480 -0.063 0.000 0.263 63 M C 2.653 178.917 176.300 -0.060 0.000 1.062 63 M CA 2.152 57.406 55.300 -0.077 0.000 1.105 63 M CB -0.684 31.852 32.600 -0.108 0.000 1.385 63 M HN -0.671 7.461 8.290 -0.111 0.091 0.417 64 K N -2.407 117.955 120.400 -0.064 0.000 2.365 64 K HA -0.175 4.116 4.320 -0.050 0.000 0.197 64 K C 1.590 178.167 176.600 -0.039 0.000 1.042 64 K CA 2.386 58.642 56.287 -0.052 0.000 0.987 64 K CB -0.292 32.173 32.500 -0.058 0.000 0.779 64 K HN -0.209 7.869 8.250 -0.074 0.128 0.484 65 K N -0.408 119.971 120.400 -0.036 0.000 2.211 65 K HA -0.310 4.166 4.320 -0.030 -0.174 0.203 65 K C 1.983 178.571 176.600 -0.021 0.000 1.050 65 K CA 3.169 59.439 56.287 -0.028 0.000 0.945 65 K CB -0.365 32.121 32.500 -0.024 0.000 0.732 65 K HN -0.726 7.328 8.250 -0.041 0.172 0.451 66 Q N -2.257 117.532 119.800 -0.019 0.000 2.123 66 Q HA -0.248 4.085 4.340 -0.012 0.000 0.199 66 Q C 2.387 178.393 176.000 0.010 0.000 0.966 66 Q CA 2.538 58.335 55.803 -0.010 0.000 0.845 66 Q CB -0.593 28.137 28.738 -0.013 0.000 0.907 66 Q HN -0.654 7.480 8.270 -0.026 0.120 0.439 67 I N -0.505 120.076 120.570 0.018 0.000 2.286 67 I HA -0.559 3.686 4.170 0.125 0.000 0.248 67 I C 1.839 178.014 176.117 0.097 0.000 1.115 67 I CA 4.106 65.453 61.300 0.078 0.000 1.392 67 I CB -0.421 37.593 38.000 0.024 0.000 1.065 67 I HN -0.701 7.405 8.210 -0.004 0.102 0.418 68 E N -1.631 118.582 120.200 0.021 0.000 2.216 68 E HA -0.321 4.058 4.350 -0.003 -0.030 0.192 68 E C 1.731 178.311 176.600 -0.033 0.000 0.988 68 E CA 2.320 58.712 56.400 -0.013 0.000 0.834 68 E CB -0.314 29.362 29.700 -0.041 0.000 0.772 68 E HN -0.250 7.997 8.360 -0.000 0.112 0.479 69 A N -1.221 121.585 122.820 -0.024 0.000 1.929 69 A HA -0.130 4.168 4.320 -0.038 0.000 0.216 69 A C 1.711 179.264 177.584 -0.052 0.000 1.176 69 A CA 2.457 54.473 52.037 -0.034 0.000 0.628 69 A CB -0.194 18.792 19.000 -0.023 0.000 0.816 69 A HN -0.294 7.699 8.150 -0.012 0.150 0.444 70 M N -5.191 114.382 119.600 -0.046 0.000 2.476 70 M HA -0.128 4.310 4.480 -0.070 0.000 0.262 70 M C 0.860 177.040 176.300 -0.199 0.000 1.079 70 M CA 1.432 56.684 55.300 -0.079 0.000 1.104 70 M CB 0.697 33.288 32.600 -0.015 0.000 1.409 70 M HN -0.404 7.877 8.290 -0.014 0.000 0.467 71 G N -3.682 104.980 108.800 -0.230 0.000 2.276 71 G HA2 -0.192 3.624 3.960 -0.239 0.000 0.177 71 G HA3 -0.192 3.481 3.960 -0.477 0.000 0.177 71 G C -2.001 172.600 174.900 -0.497 0.000 1.017 71 G CA -0.356 44.519 45.100 -0.375 0.000 0.750 71 G HN -0.563 7.481 8.290 -0.133 0.166 0.506 72 F N 0.768 120.656 119.950 -0.103 0.000 2.371 72 F HA 0.535 5.059 4.527 -0.150 -0.086 0.343 72 F C -2.200 173.487 175.800 -0.190 0.000 1.150 72 F CA -2.884 55.028 58.000 -0.147 0.000 1.220 72 F CB 0.405 39.315 39.000 -0.150 0.000 1.475 72 F HN -0.386 7.877 8.300 -0.062 0.000 0.521 73 P HA -0.204 4.141 4.420 -0.125 0.000 0.263 73 P C -2.009 175.034 177.300 -0.427 0.000 1.175 73 P CA -0.145 62.846 63.100 -0.180 0.000 0.761 73 P CB 0.023 31.648 31.700 -0.125 0.000 0.794 74 A N 0.979 123.562 122.820 -0.396 0.000 2.343 74 A HA 0.321 4.328 4.320 -0.781 -0.156 0.316 74 A C -0.301 177.051 177.584 -0.385 0.000 1.104 74 A CA -1.735 50.001 52.037 -0.503 0.000 0.768 74 A CB 3.175 22.040 19.000 -0.226 0.000 1.213 74 A HN -0.195 8.078 8.150 -0.235 -0.264 0.456 75 F N 3.562 123.505 119.950 -0.012 0.000 2.626 75 F HA 0.139 4.645 4.527 -0.035 0.000 0.353 75 F C -0.468 175.321 175.800 -0.019 0.000 1.230 75 F CA -2.202 55.784 58.000 -0.023 0.000 1.298 75 F CB -2.036 36.952 39.000 -0.020 0.000 1.670 75 F HN 0.530 8.243 8.300 -0.793 0.111 0.633 76 V N 3.911 123.873 119.914 0.080 0.000 2.655 76 V HA -0.225 3.920 4.120 0.041 0.000 0.300 76 V C 0.543 176.671 176.094 0.057 0.000 1.044 76 V CA 0.926 63.255 62.300 0.047 0.000 1.095 76 V CB 0.305 32.140 31.823 0.021 0.000 0.952 76 V HN -0.276 7.901 8.190 0.052 0.045 0.485 77 K N 6.514 126.947 120.400 0.055 0.000 2.031 77 K HA -0.239 4.112 4.320 0.052 0.000 0.205 77 K C 0.194 176.824 176.600 0.051 0.000 1.049 77 K CA 2.091 58.410 56.287 0.052 0.000 0.939 77 K CB 0.198 32.727 32.500 0.050 0.000 0.717 77 K HN 0.280 8.562 8.250 0.053 0.000 0.438 78 K N 1.057 121.487 120.400 0.050 0.000 2.163 78 K HA -0.277 4.076 4.320 0.054 0.000 0.267 78 K C -0.748 175.885 176.600 0.055 0.000 1.098 78 K CA 0.799 57.118 56.287 0.053 0.000 1.062 78 K CB -0.951 31.582 32.500 0.054 0.000 1.033 78 K HN -0.003 8.277 8.250 0.050 0.000 0.396 79 Q N 4.795 124.638 119.800 0.071 0.000 3.230 79 Q HA 0.430 4.816 4.340 0.077 0.000 0.303 79 Q C -1.477 174.603 176.000 0.133 0.000 0.884 79 Q CA -2.646 53.214 55.803 0.095 0.000 0.859 79 Q CB -0.340 28.446 28.738 0.080 0.000 1.432 79 Q HN -0.252 8.063 8.270 0.077 0.000 0.403 80 P HA -0.170 4.293 4.420 0.072 0.000 0.214 80 P C -0.181 177.166 177.300 0.078 0.000 1.162 80 P CA 2.119 65.264 63.100 0.075 0.000 0.879 80 P CB -0.403 31.329 31.700 0.053 0.000 0.786 81 K N -3.953 116.497 120.400 0.084 0.000 2.152 81 K HA -0.249 4.098 4.320 0.046 0.000 0.206 81 K C 1.311 177.967 176.600 0.093 0.000 1.048 81 K CA 2.283 58.615 56.287 0.075 0.000 0.933 81 K CB -1.237 31.308 32.500 0.076 0.000 0.721 81 K HN 0.046 8.345 8.250 0.081 0.000 0.447 82 Y N -1.339 118.970 120.300 0.016 0.000 2.337 82 Y HA -0.147 4.411 4.550 0.014 0.000 0.293 82 Y C -0.583 175.324 175.900 0.013 0.000 1.123 82 Y CA 0.611 58.721 58.100 0.015 0.000 1.201 82 Y CB 0.572 39.044 38.460 0.019 0.000 1.011 82 Y HN -0.701 7.609 8.280 0.238 0.112 0.545 83 L N -0.524 120.745 121.223 0.076 0.000 2.436 83 L HA 0.013 4.333 4.340 -0.034 0.000 0.265 83 L C -1.600 175.243 176.870 -0.045 0.000 1.168 83 L CA 0.096 54.942 54.840 0.009 0.000 0.815 83 L CB 0.909 43.012 42.059 0.073 0.000 1.109 83 L HN -0.544 7.679 8.230 0.161 0.104 0.462 84 K N 0.000 120.366 120.400 -0.056 0.000 2.780 84 K HA 0.000 4.297 4.320 -0.038 0.000 0.191 84 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 84 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 84 K HN 0.000 8.219 8.250 -0.052 0.000 0.543