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 2fq2_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKSTFDDIKK IISKQLSVEE DKIQMNSNFT KDLGADSLDL VELIMALEEK DATA SEQUENCE FNVTISDQDA LKINTVQDAI DYIEKNNKQ 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 4.435 4.340 0.158 0.000 0.249 1 L C 0.000 176.951 176.870 0.135 0.000 1.165 1 L CA 0.000 54.971 54.840 0.219 0.000 0.813 1 L CB 0.000 42.101 42.059 0.069 0.000 0.961 2 K N -0.242 120.246 120.400 0.147 0.000 2.159 2 K HA 0.265 4.629 4.320 0.072 0.000 0.210 2 K C -0.577 176.095 176.600 0.119 0.000 1.026 2 K CA 1.701 58.050 56.287 0.102 0.000 0.959 2 K CB 0.611 33.157 32.500 0.077 0.000 0.890 2 K HN 0.071 8.444 8.250 0.206 0.000 0.459 3 S N -3.741 112.056 115.700 0.161 0.000 6.372 3 S HA -0.092 4.453 4.470 0.125 0.000 0.097 3 S C 0.972 175.680 174.600 0.181 0.000 1.206 3 S CA 0.907 59.191 58.200 0.140 0.000 1.380 3 S CB -0.304 62.951 63.200 0.091 0.000 1.932 3 S HN -0.585 7.850 8.310 0.207 0.000 0.560 4 T N 5.542 120.209 114.554 0.188 0.000 2.897 4 T HA -0.232 4.262 4.350 0.240 0.000 0.271 4 T C 1.125 175.985 174.700 0.267 0.000 1.084 4 T CA 3.598 65.833 62.100 0.225 0.000 1.123 4 T CB -0.199 68.801 68.868 0.221 0.000 0.865 4 T HN 0.408 8.742 8.240 0.157 0.000 0.496 5 F N 2.148 122.162 119.950 0.106 0.000 2.184 5 F HA -0.344 4.260 4.527 0.128 0.000 0.301 5 F C 1.075 176.923 175.800 0.081 0.000 1.076 5 F CA 1.663 59.725 58.000 0.103 0.000 1.295 5 F CB -0.321 38.731 39.000 0.088 0.000 1.026 5 F HN -0.333 8.148 8.300 0.376 0.045 0.494 6 D N -0.980 119.417 120.400 -0.006 0.000 2.088 6 D HA -0.354 4.115 4.640 -0.285 0.000 0.191 6 D C 2.037 178.263 176.300 -0.123 0.000 0.992 6 D CA 4.363 58.281 54.000 -0.138 0.000 0.831 6 D CB -0.474 40.298 40.800 -0.046 0.000 0.973 6 D HN -0.412 8.017 8.370 0.134 0.022 0.447 7 D N -0.925 119.457 120.400 -0.029 0.000 2.178 7 D HA -0.183 4.404 4.640 -0.089 0.000 0.202 7 D C 2.558 178.863 176.300 0.008 0.000 0.974 7 D CA 3.043 57.024 54.000 -0.032 0.000 0.841 7 D CB -0.309 40.495 40.800 0.007 0.000 0.953 7 D HN -0.498 7.893 8.370 0.036 0.000 0.478 8 I N 0.007 120.616 120.570 0.067 0.000 2.286 8 I HA -0.500 3.708 4.170 0.064 0.000 0.248 8 I C 1.293 177.467 176.117 0.094 0.000 1.115 8 I CA 4.183 65.548 61.300 0.109 0.000 1.392 8 I CB 0.037 38.183 38.000 0.244 0.000 1.065 8 I HN 0.498 8.751 8.210 0.102 0.018 0.418 9 K N -1.355 119.018 120.400 -0.044 0.000 2.296 9 K HA -0.230 4.109 4.320 0.032 0.000 0.200 9 K C 1.762 178.311 176.600 -0.085 0.000 1.048 9 K CA 3.001 59.215 56.287 -0.121 0.000 0.966 9 K CB -0.327 31.859 32.500 -0.523 0.000 0.754 9 K HN 0.377 8.438 8.250 -0.138 0.106 0.466 10 K N -0.031 120.317 120.400 -0.087 0.000 2.186 10 K HA -0.112 4.166 4.320 -0.070 0.000 0.202 10 K C 2.392 178.974 176.600 -0.029 0.000 1.052 10 K CA 2.772 59.019 56.287 -0.067 0.000 0.965 10 K CB 0.221 32.670 32.500 -0.085 0.000 0.746 10 K HN -0.541 7.505 8.250 -0.096 0.146 0.457 11 I N -4.150 116.415 120.570 -0.009 0.000 2.406 11 I HA -0.135 4.034 4.170 -0.002 0.000 0.249 11 I C 1.609 177.743 176.117 0.029 0.000 1.122 11 I CA 3.148 64.453 61.300 0.008 0.000 1.431 11 I CB 0.138 38.146 38.000 0.014 0.000 1.087 11 I HN -0.065 8.141 8.210 -0.008 0.000 0.424 12 I N -3.772 116.831 120.570 0.055 0.000 2.500 12 I HA -0.279 3.940 4.170 0.081 0.000 0.252 12 I C 1.475 177.623 176.117 0.052 0.000 1.142 12 I CA 3.145 64.493 61.300 0.081 0.000 1.451 12 I CB -0.404 37.684 38.000 0.146 0.000 1.093 12 I HN -0.372 7.872 8.210 0.057 0.000 0.430 13 S N 0.804 116.522 115.700 0.029 0.000 2.387 13 S HA -0.222 4.302 4.470 0.024 -0.040 0.226 13 S C 1.916 176.520 174.600 0.008 0.000 1.026 13 S CA 3.505 61.714 58.200 0.014 0.000 0.972 13 S CB -0.145 63.051 63.200 -0.007 0.000 0.814 13 S HN -0.255 8.068 8.310 0.021 0.000 0.477 14 K N -0.535 119.867 120.400 0.003 0.000 2.228 14 K HA -0.103 4.215 4.320 -0.003 0.000 0.202 14 K C 1.821 178.425 176.600 0.007 0.000 1.051 14 K CA 1.822 58.109 56.287 -0.000 0.000 0.960 14 K CB -0.436 32.059 32.500 -0.008 0.000 0.743 14 K HN -0.569 7.681 8.250 0.001 0.000 0.458 15 Q N -1.654 118.155 119.800 0.016 0.000 1.961 15 Q HA -0.086 4.263 4.340 0.015 0.000 0.197 15 Q C 1.367 177.381 176.000 0.022 0.000 0.977 15 Q CA 2.312 58.127 55.803 0.020 0.000 0.830 15 Q CB 0.635 29.390 28.738 0.029 0.000 0.896 15 Q HN -0.382 7.785 8.270 0.019 0.115 0.437 16 L N -3.657 117.584 121.223 0.029 0.000 2.670 16 L HA 0.018 4.371 4.340 0.022 0.000 0.177 16 L C 0.502 177.386 176.870 0.025 0.000 1.181 16 L CA 0.875 55.731 54.840 0.027 0.000 0.856 16 L CB 0.911 42.990 42.059 0.034 0.000 1.205 16 L HN -0.212 8.040 8.230 0.036 0.000 0.506 17 S N -4.321 111.398 115.700 0.032 0.000 2.680 17 S HA 0.061 4.648 4.470 0.021 -0.105 0.276 17 S C -2.018 172.605 174.600 0.039 0.000 1.189 17 S CA -0.349 57.868 58.200 0.028 0.000 0.909 17 S CB 1.253 64.467 63.200 0.024 0.000 1.227 17 S HN -0.376 7.959 8.310 0.041 0.000 0.501 18 V N -2.070 117.866 119.914 0.036 0.000 2.322 18 V HA 0.278 4.434 4.120 0.060 0.000 0.258 18 V C -0.686 175.445 176.094 0.061 0.000 1.074 18 V CA -0.117 62.214 62.300 0.051 0.000 0.909 18 V CB -0.146 31.701 31.823 0.039 0.000 1.090 18 V HN 0.077 8.284 8.190 0.028 0.000 0.486 19 E N 4.248 124.495 120.200 0.078 0.000 2.585 19 E HA 0.204 4.582 4.350 0.046 0.000 0.206 19 E C 0.334 176.982 176.600 0.080 0.000 1.007 19 E CA -1.094 55.342 56.400 0.061 0.000 1.028 19 E CB -0.180 29.544 29.700 0.041 0.000 1.087 19 E HN 0.268 8.684 8.360 0.095 0.000 0.455 20 E N -0.076 120.211 120.200 0.145 0.000 2.265 20 E HA -0.289 4.196 4.350 0.225 0.000 0.196 20 E C 0.923 177.567 176.600 0.073 0.000 0.996 20 E CA 2.404 58.928 56.400 0.207 0.000 0.832 20 E CB -0.690 29.277 29.700 0.445 0.000 0.756 20 E HN 0.281 8.652 8.360 0.147 0.078 0.491 21 D N -2.052 118.380 120.400 0.053 0.000 2.325 21 D HA 0.025 4.664 4.640 -0.002 0.000 0.225 21 D C -0.226 176.067 176.300 -0.011 0.000 1.096 21 D CA 1.077 55.085 54.000 0.014 0.000 0.844 21 D CB -0.319 40.495 40.800 0.023 0.000 0.925 21 D HN 0.250 8.617 8.370 0.067 0.043 0.513 22 K N -4.082 116.306 120.400 -0.020 0.000 2.637 22 K HA 0.174 4.466 4.320 -0.047 0.000 0.184 22 K C -0.618 175.936 176.600 -0.078 0.000 1.200 22 K CA 0.383 56.646 56.287 -0.041 0.000 1.122 22 K CB 0.909 33.395 32.500 -0.023 0.000 0.926 22 K HN 0.014 8.052 8.250 -0.006 0.208 0.535 23 I N -0.905 119.602 120.570 -0.104 0.000 4.706 23 I HA 0.117 4.136 4.170 -0.252 0.000 0.321 23 I C -1.987 173.944 176.117 -0.310 0.000 1.249 23 I CA -0.379 60.788 61.300 -0.223 0.000 1.321 23 I CB 2.556 40.452 38.000 -0.174 0.000 1.342 23 I HN -0.360 7.806 8.210 -0.073 0.000 0.463 24 Q N 1.400 121.086 119.800 -0.191 0.000 2.513 24 Q HA 0.009 4.226 4.340 -0.204 0.000 0.227 24 Q C -0.326 175.580 176.000 -0.157 0.000 1.257 24 Q CA 0.209 55.898 55.803 -0.191 0.000 0.915 24 Q CB -1.696 26.903 28.738 -0.231 0.000 1.507 24 Q HN -0.378 7.815 8.270 -0.127 0.000 0.543 25 M N 1.457 120.961 119.600 -0.160 0.000 2.300 25 M HA 0.094 4.517 4.480 -0.094 0.000 0.313 25 M C -0.759 175.494 176.300 -0.077 0.000 0.988 25 M CA -0.573 54.661 55.300 -0.110 0.000 1.012 25 M CB 0.921 33.454 32.600 -0.111 0.000 1.586 25 M HN -0.225 7.936 8.290 -0.214 0.000 0.562 26 N N -1.896 116.764 118.700 -0.066 0.000 2.741 26 N HA -0.264 4.486 4.740 0.016 0.000 0.251 26 N C -0.797 174.708 175.510 -0.008 0.000 1.112 26 N CA 1.334 54.374 53.050 -0.017 0.000 0.750 26 N CB -0.249 38.227 38.487 -0.018 0.000 1.119 26 N HN 0.368 8.694 8.380 -0.090 0.000 0.561 27 S N -1.673 114.009 115.700 -0.030 0.000 2.826 27 S HA 0.083 4.550 4.470 -0.005 0.000 0.193 27 S C -1.590 173.016 174.600 0.009 0.000 0.838 27 S CA 1.040 59.230 58.200 -0.018 0.000 0.844 27 S CB 1.764 64.941 63.200 -0.039 0.000 0.816 27 S HN 0.154 8.377 8.310 -0.068 0.046 0.626 28 N N -3.346 115.345 118.700 -0.015 0.000 2.710 28 N HA 0.106 4.988 4.740 0.125 -0.066 0.257 28 N C -1.360 174.150 175.510 0.000 0.000 1.327 28 N CA -0.174 52.905 53.050 0.048 0.000 0.861 28 N CB 2.831 41.340 38.487 0.038 0.000 1.532 28 N HN -0.514 7.822 8.380 -0.073 0.000 0.499 29 F N -1.172 118.778 119.950 -0.000 0.000 2.717 29 F HA 0.002 4.535 4.527 0.010 0.000 0.295 29 F C 0.178 175.979 175.800 0.003 0.000 1.117 29 F CA 2.080 60.083 58.000 0.005 0.000 1.361 29 F CB 1.520 40.525 39.000 0.008 0.000 1.112 29 F HN 0.614 9.106 8.300 0.321 0.000 0.594 30 T N -3.332 111.311 114.554 0.147 0.000 3.043 30 T HA 0.082 4.481 4.350 0.082 0.000 0.272 30 T C 1.083 175.807 174.700 0.041 0.000 0.990 30 T CA 0.255 62.405 62.100 0.083 0.000 0.897 30 T CB -0.225 68.686 68.868 0.071 0.000 1.111 30 T HN -0.066 8.261 8.240 0.145 0.000 0.529 31 K N -0.374 120.043 120.400 0.029 0.000 2.353 31 K HA 0.116 4.442 4.320 0.010 0.000 0.206 31 K C 0.571 177.165 176.600 -0.011 0.000 1.191 31 K CA 1.525 57.818 56.287 0.009 0.000 0.897 31 K CB 0.013 32.520 32.500 0.012 0.000 1.283 31 K HN -0.449 7.824 8.250 0.039 0.000 0.477 32 D N -1.711 118.672 120.400 -0.028 0.000 2.127 32 D HA -0.268 4.347 4.640 -0.041 0.000 0.190 32 D C 1.405 177.673 176.300 -0.053 0.000 1.000 32 D CA 2.706 56.674 54.000 -0.053 0.000 0.839 32 D CB 0.130 40.871 40.800 -0.099 0.000 0.955 32 D HN -0.068 8.289 8.370 -0.022 0.000 0.446 33 L N -6.734 114.453 121.223 -0.060 0.000 2.575 33 L HA 0.270 4.585 4.340 -0.040 0.000 0.228 33 L C 0.076 176.935 176.870 -0.018 0.000 1.075 33 L CA -0.321 54.492 54.840 -0.045 0.000 0.867 33 L CB 0.566 42.587 42.059 -0.064 0.000 1.097 33 L HN -0.474 7.713 8.230 -0.072 0.000 0.485 34 G N -1.433 107.364 108.800 -0.005 0.000 2.386 34 G HA2 -0.411 3.655 3.960 0.022 0.000 0.295 34 G HA3 -0.411 3.552 3.960 0.007 0.000 0.295 34 G C -0.083 174.825 174.900 0.014 0.000 0.979 34 G CA 0.599 45.705 45.100 0.011 0.000 1.193 34 G HN -0.248 8.037 8.290 -0.010 0.000 0.508 35 A N -0.272 122.562 122.820 0.023 0.000 1.836 35 A HA -0.223 4.107 4.320 0.017 0.000 0.215 35 A C -1.320 176.279 177.584 0.026 0.000 1.214 35 A CA 1.906 53.958 52.037 0.026 0.000 0.636 35 A CB 0.758 19.784 19.000 0.042 0.000 0.847 35 A HN 0.091 8.259 8.150 0.029 0.000 0.451 36 D N -5.713 114.707 120.400 0.033 0.000 2.602 36 D HA -0.034 4.620 4.640 0.022 0.000 0.215 36 D C 0.439 176.756 176.300 0.029 0.000 1.148 36 D CA -0.480 53.535 54.000 0.026 0.000 0.764 36 D CB 0.879 41.691 40.800 0.021 0.000 2.364 36 D HN -0.486 7.911 8.370 0.044 0.000 0.484 37 S N 3.011 118.725 115.700 0.023 0.000 2.399 37 S HA -0.386 4.097 4.470 0.022 0.000 0.235 37 S C 1.959 176.569 174.600 0.018 0.000 1.063 37 S CA 2.654 60.866 58.200 0.019 0.000 1.070 37 S CB -0.292 62.916 63.200 0.013 0.000 0.904 37 S HN 0.641 8.963 8.310 0.020 0.000 0.456 38 L N -0.398 120.835 121.223 0.017 0.000 1.989 38 L HA -0.402 3.945 4.340 0.012 0.000 0.211 38 L C 2.149 179.031 176.870 0.019 0.000 1.071 38 L CA 3.465 58.314 54.840 0.015 0.000 0.749 38 L CB -0.706 41.361 42.059 0.013 0.000 0.890 38 L HN -0.316 7.910 8.230 0.016 0.014 0.431 39 D N -1.064 119.351 120.400 0.026 0.000 2.084 39 D HA -0.227 4.430 4.640 0.029 0.000 0.196 39 D C 2.400 178.724 176.300 0.041 0.000 0.985 39 D CA 3.130 57.150 54.000 0.034 0.000 0.826 39 D CB 0.015 40.840 40.800 0.041 0.000 0.978 39 D HN -0.754 7.834 8.370 0.026 -0.203 0.456 40 L N 0.742 121.994 121.223 0.049 0.000 1.990 40 L HA -0.420 3.970 4.340 0.082 0.000 0.213 40 L C 1.769 178.650 176.870 0.018 0.000 1.072 40 L CA 3.739 58.612 54.840 0.055 0.000 0.755 40 L CB 0.105 42.202 42.059 0.063 0.000 0.889 40 L HN 0.145 8.404 8.230 0.048 0.000 0.432 41 V N -2.610 117.311 119.914 0.011 0.000 2.594 41 V HA -0.612 3.500 4.120 -0.014 0.000 0.253 41 V C 1.897 177.991 176.094 0.000 0.000 1.069 41 V CA 4.437 66.736 62.300 -0.002 0.000 1.082 41 V CB -0.358 31.465 31.823 -0.000 0.000 0.680 41 V HN 0.330 8.417 8.190 0.017 0.114 0.469 42 E N 0.664 120.869 120.200 0.009 0.000 1.999 42 E HA -0.234 4.120 4.350 0.008 0.000 0.194 42 E C 2.575 179.181 176.600 0.009 0.000 0.995 42 E CA 2.811 59.217 56.400 0.010 0.000 0.825 42 E CB -0.089 29.620 29.700 0.015 0.000 0.777 42 E HN -0.581 7.653 8.360 0.015 0.135 0.459 43 L N -3.147 118.086 121.223 0.016 0.000 2.089 43 L HA -0.274 4.076 4.340 0.016 0.000 0.213 43 L C 2.421 179.291 176.870 0.000 0.000 1.079 43 L CA 3.305 58.154 54.840 0.015 0.000 0.758 43 L CB -0.894 41.185 42.059 0.034 0.000 0.891 43 L HN -0.096 8.149 8.230 0.024 0.000 0.433 44 I N -1.095 119.465 120.570 -0.017 0.000 2.202 44 I HA -0.589 3.554 4.170 -0.045 0.000 0.242 44 I C 1.738 177.854 176.117 -0.002 0.000 1.091 44 I CA 3.806 65.085 61.300 -0.035 0.000 1.368 44 I CB -0.243 37.716 38.000 -0.070 0.000 1.058 44 I HN -0.508 7.675 8.210 -0.013 0.019 0.410 45 M N 0.211 119.811 119.600 0.000 0.000 2.195 45 M HA -0.437 4.223 4.480 0.013 -0.172 0.260 45 M C 1.694 178.009 176.300 0.024 0.000 1.066 45 M CA 3.634 58.941 55.300 0.012 0.000 1.089 45 M CB -0.320 32.285 32.600 0.007 0.000 1.377 45 M HN -0.142 7.967 8.290 -0.004 0.178 0.411 46 A N 0.034 122.866 122.820 0.019 0.000 1.898 46 A HA -0.144 4.185 4.320 0.014 0.000 0.214 46 A C 1.612 179.216 177.584 0.034 0.000 1.183 46 A CA 2.322 54.369 52.037 0.017 0.000 0.622 46 A CB -0.489 18.514 19.000 0.005 0.000 0.824 46 A HN -0.421 7.614 8.150 0.013 0.123 0.444 47 L N -1.541 119.715 121.223 0.055 0.000 2.013 47 L HA -0.463 3.921 4.340 0.073 0.000 0.212 47 L C 2.116 179.115 176.870 0.214 0.000 1.073 47 L CA 3.058 57.971 54.840 0.122 0.000 0.753 47 L CB 0.060 42.212 42.059 0.155 0.000 0.890 47 L HN -0.434 7.745 8.230 0.040 0.075 0.432 48 E N -2.970 117.341 120.200 0.185 0.000 2.158 48 E HA -0.286 4.251 4.350 0.311 0.000 0.191 48 E C 1.957 178.642 176.600 0.142 0.000 0.982 48 E CA 2.321 58.845 56.400 0.206 0.000 0.823 48 E CB -0.485 29.301 29.700 0.143 0.000 0.766 48 E HN -0.283 8.152 8.360 0.125 0.000 0.468 49 E N 0.434 120.685 120.200 0.084 0.000 2.268 49 E HA -0.225 4.156 4.350 0.052 0.000 0.195 49 E C 1.398 178.020 176.600 0.037 0.000 0.995 49 E CA 2.449 58.879 56.400 0.051 0.000 0.836 49 E CB -0.173 29.544 29.700 0.027 0.000 0.763 49 E HN -0.388 7.925 8.360 0.075 0.092 0.491 50 K N -3.925 116.491 120.400 0.027 0.000 2.308 50 K HA -0.017 4.281 4.320 -0.036 0.000 0.197 50 K C 1.487 178.060 176.600 -0.044 0.000 1.049 50 K CA 1.400 57.661 56.287 -0.043 0.000 0.991 50 K CB 0.473 32.901 32.500 -0.121 0.000 0.836 50 K HN -0.222 7.912 8.250 0.051 0.147 0.500 51 F N -0.643 119.309 119.950 0.004 0.000 2.512 51 F HA -0.042 4.474 4.527 -0.019 0.000 0.296 51 F C -0.531 175.265 175.800 -0.007 0.000 1.110 51 F CA 0.884 58.879 58.000 -0.009 0.000 1.446 51 F CB 0.550 39.542 39.000 -0.013 0.000 1.092 51 F HN -0.634 7.692 8.300 0.195 0.090 0.554 52 N N -0.655 118.163 118.700 0.197 0.000 2.725 52 N HA -0.324 4.469 4.740 0.089 0.000 0.256 52 N C -1.290 174.278 175.510 0.096 0.000 1.087 52 N CA 0.836 53.955 53.050 0.115 0.000 0.690 52 N CB -1.949 36.589 38.487 0.085 0.000 0.891 52 N HN 0.016 8.381 8.380 0.181 0.124 0.553 53 V N -3.820 116.153 119.914 0.098 0.000 3.352 53 V HA 0.233 4.371 4.120 0.031 0.000 0.299 53 V C -0.360 175.766 176.094 0.054 0.000 1.228 53 V CA -1.377 60.958 62.300 0.059 0.000 1.017 53 V CB 0.938 32.797 31.823 0.060 0.000 1.237 53 V HN -0.770 7.494 8.190 0.124 0.000 0.472 54 T N 1.430 116.012 114.554 0.046 0.000 3.248 54 T HA 0.133 4.503 4.350 0.033 0.000 0.271 54 T C 0.245 174.967 174.700 0.038 0.000 1.005 54 T CA -0.792 61.330 62.100 0.035 0.000 0.902 54 T CB -0.363 68.519 68.868 0.022 0.000 1.102 54 T HN 0.247 8.514 8.240 0.045 0.000 0.548 55 I N -0.327 120.277 120.570 0.056 0.000 2.882 55 I HA -0.000 4.184 4.170 0.024 0.000 0.286 55 I C -0.588 175.534 176.117 0.009 0.000 1.139 55 I CA 1.005 62.326 61.300 0.034 0.000 1.379 55 I CB 0.777 38.801 38.000 0.040 0.000 1.410 55 I HN -0.373 7.808 8.210 0.078 0.076 0.594 56 S N 0.169 115.860 115.700 -0.015 0.000 5.058 56 S HA 0.066 4.531 4.470 -0.008 0.000 0.145 56 S C -0.490 174.092 174.600 -0.030 0.000 1.005 56 S CA 0.572 58.764 58.200 -0.015 0.000 1.316 56 S CB 1.324 64.519 63.200 -0.008 0.000 2.001 56 S HN 0.339 8.630 8.310 -0.031 0.000 0.729 57 D N -0.921 119.459 120.400 -0.033 0.000 2.454 57 D HA 0.133 4.815 4.640 -0.039 -0.065 0.219 57 D C 1.454 177.721 176.300 -0.056 0.000 1.081 57 D CA 0.669 54.646 54.000 -0.038 0.000 0.867 57 D CB 0.782 41.567 40.800 -0.024 0.000 1.054 57 D HN 0.171 8.524 8.370 -0.027 0.000 0.500 58 Q N 0.173 119.936 119.800 -0.062 0.000 2.234 58 Q HA -0.290 4.015 4.340 -0.059 0.000 0.206 58 Q C 1.254 177.170 176.000 -0.139 0.000 0.980 58 Q CA 2.917 58.673 55.803 -0.079 0.000 0.869 58 Q CB -0.967 27.733 28.738 -0.063 0.000 0.912 58 Q HN 0.411 8.651 8.270 -0.049 0.000 0.436 59 D N -1.556 118.735 120.400 -0.182 0.000 2.265 59 D HA -0.231 4.142 4.640 -0.444 0.000 0.208 59 D C 0.846 177.025 176.300 -0.202 0.000 0.977 59 D CA 2.393 56.224 54.000 -0.283 0.000 0.871 59 D CB -1.541 39.107 40.800 -0.253 0.000 0.925 59 D HN 0.302 8.553 8.370 -0.141 0.034 0.485 60 A N -2.802 119.946 122.820 -0.119 0.000 2.235 60 A HA 0.045 4.324 4.320 -0.068 0.000 0.208 60 A C 0.350 177.904 177.584 -0.049 0.000 1.172 60 A CA 1.383 53.378 52.037 -0.069 0.000 0.786 60 A CB 0.042 19.019 19.000 -0.039 0.000 0.804 60 A HN -0.200 7.717 8.150 -0.103 0.171 0.479 61 L N -11.562 109.618 121.223 -0.072 0.000 3.606 61 L HA 0.429 4.758 4.340 -0.018 0.000 0.336 61 L C -0.451 176.384 176.870 -0.059 0.000 1.300 61 L CA 0.250 55.065 54.840 -0.043 0.000 1.050 61 L CB 0.831 42.873 42.059 -0.028 0.000 1.439 61 L HN -0.184 7.771 8.230 -0.108 0.210 0.621 62 K N -0.989 119.337 120.400 -0.123 0.000 2.436 62 K HA 0.206 4.842 4.320 -0.061 -0.352 0.198 62 K C 0.205 176.719 176.600 -0.145 0.000 1.174 62 K CA 1.040 57.243 56.287 -0.141 0.000 0.951 62 K CB 2.177 34.525 32.500 -0.254 0.000 1.040 62 K HN -0.378 7.663 8.250 -0.165 0.110 0.536 63 I N -3.506 116.935 120.570 -0.215 0.000 3.708 63 I HA -0.140 3.970 4.170 -0.099 0.000 0.302 63 I C 0.063 176.138 176.117 -0.069 0.000 1.255 63 I CA 0.318 61.492 61.300 -0.209 0.000 1.362 63 I CB 0.814 38.563 38.000 -0.417 0.000 1.100 63 I HN -0.842 7.225 8.210 -0.239 0.000 0.434 64 N N -0.760 117.961 118.700 0.034 0.000 2.133 64 N HA -0.336 4.784 4.740 0.538 -0.057 0.193 64 N C -0.257 175.444 175.510 0.318 0.000 1.012 64 N CA 2.700 55.915 53.050 0.274 0.000 0.871 64 N CB -0.209 38.360 38.487 0.137 0.000 1.011 64 N HN 0.045 8.400 8.380 -0.041 0.000 0.435 65 T N -6.290 108.367 114.554 0.172 0.000 2.758 65 T HA 0.147 4.581 4.350 0.139 0.000 0.285 65 T C 0.277 175.064 174.700 0.146 0.000 0.981 65 T CA -2.258 59.925 62.100 0.137 0.000 0.965 65 T CB 2.644 71.557 68.868 0.074 0.000 0.927 65 T HN -0.956 7.328 8.240 0.106 0.020 0.448 66 V N 6.999 127.004 119.914 0.152 0.000 2.439 66 V HA -0.504 3.730 4.120 0.190 0.000 0.253 66 V C 1.436 177.587 176.094 0.094 0.000 1.074 66 V CA 4.937 67.318 62.300 0.134 0.000 1.076 66 V CB -0.362 31.504 31.823 0.072 0.000 0.664 66 V HN 0.824 9.094 8.190 0.134 0.000 0.461 67 Q N -0.271 119.571 119.800 0.070 0.000 2.016 67 Q HA -0.367 4.002 4.340 0.049 0.000 0.200 67 Q C 1.611 177.649 176.000 0.064 0.000 0.978 67 Q CA 3.137 58.973 55.803 0.054 0.000 0.833 67 Q CB -0.617 28.144 28.738 0.038 0.000 0.895 67 Q HN -0.300 8.089 8.270 0.066 -0.079 0.427 68 D N -0.565 119.875 120.400 0.067 0.000 2.178 68 D HA -0.248 4.430 4.640 0.063 0.000 0.202 68 D C 2.027 178.396 176.300 0.115 0.000 0.974 68 D CA 2.452 56.495 54.000 0.070 0.000 0.841 68 D CB 0.031 40.859 40.800 0.047 0.000 0.953 68 D HN 0.037 8.446 8.370 0.065 0.000 0.478 69 A N -0.065 122.830 122.820 0.124 0.000 1.845 69 A HA -0.277 4.273 4.320 0.248 -0.081 0.215 69 A C 2.000 179.712 177.584 0.213 0.000 1.195 69 A CA 3.157 55.312 52.037 0.198 0.000 0.616 69 A CB -0.431 18.659 19.000 0.151 0.000 0.832 69 A HN 0.219 8.310 8.150 0.108 0.123 0.443 70 I N -5.723 114.923 120.570 0.127 0.000 2.335 70 I HA -0.343 3.867 4.170 0.067 0.000 0.251 70 I C 1.755 177.885 176.117 0.022 0.000 1.129 70 I CA 2.666 64.009 61.300 0.071 0.000 1.402 70 I CB -0.438 37.600 38.000 0.064 0.000 1.069 70 I HN -0.541 7.741 8.210 0.120 0.000 0.424 71 D N -0.717 119.712 120.400 0.048 0.000 2.277 71 D HA -0.253 4.383 4.640 -0.006 0.000 0.208 71 D C 1.738 178.050 176.300 0.020 0.000 0.962 71 D CA 2.496 56.510 54.000 0.023 0.000 0.865 71 D CB 0.443 41.265 40.800 0.037 0.000 0.939 71 D HN -0.344 7.967 8.370 0.076 0.104 0.510 72 Y N 0.281 120.549 120.300 -0.052 0.000 2.337 72 Y HA -0.256 4.251 4.550 -0.071 0.000 0.293 72 Y C 0.928 176.744 175.900 -0.140 0.000 1.123 72 Y CA 2.851 60.904 58.100 -0.080 0.000 1.201 72 Y CB 0.422 38.840 38.460 -0.069 0.000 1.011 72 Y HN -0.494 7.723 8.280 0.187 0.175 0.545 73 I N -4.085 116.028 120.570 -0.761 0.000 2.852 73 I HA -0.071 3.254 4.170 -1.409 0.000 0.264 73 I C 1.364 177.170 176.117 -0.518 0.000 1.179 73 I CA 2.271 63.011 61.300 -0.934 0.000 1.480 73 I CB 0.266 37.873 38.000 -0.656 0.000 1.111 73 I HN -0.337 7.666 8.210 -0.344 0.000 0.441 74 E N 0.058 120.089 120.200 -0.281 0.000 2.230 74 E HA -0.189 4.062 4.350 -0.165 0.000 0.192 74 E C 2.204 178.715 176.600 -0.147 0.000 0.987 74 E CA 3.102 59.402 56.400 -0.167 0.000 0.841 74 E CB -0.115 29.534 29.700 -0.085 0.000 0.783 74 E HN -0.213 8.009 8.360 -0.230 0.000 0.481 75 K N -1.826 118.484 120.400 -0.148 0.000 2.137 75 K HA -0.130 4.144 4.320 -0.076 0.000 0.202 75 K C 0.967 177.492 176.600 -0.125 0.000 1.052 75 K CA 2.590 58.817 56.287 -0.100 0.000 0.961 75 K CB -0.226 32.243 32.500 -0.052 0.000 0.741 75 K HN -0.448 7.701 8.250 -0.169 0.000 0.452 76 N N -1.000 117.576 118.700 -0.207 0.000 2.272 76 N HA -0.099 4.568 4.740 -0.122 0.000 0.195 76 N C 1.360 176.722 175.510 -0.246 0.000 1.048 76 N CA 2.034 54.960 53.050 -0.207 0.000 0.912 76 N CB 0.637 38.978 38.487 -0.243 0.000 1.096 76 N HN -0.522 7.688 8.380 -0.284 0.000 0.471 77 N N -0.755 117.689 118.700 -0.426 0.000 2.166 77 N HA -0.174 4.417 4.740 -0.248 0.000 0.186 77 N C 0.098 175.483 175.510 -0.208 0.000 1.019 77 N CA 1.339 54.158 53.050 -0.384 0.000 0.856 77 N CB 0.317 38.301 38.487 -0.839 0.000 0.993 77 N HN -0.070 7.938 8.380 -0.620 0.000 0.426 78 K N -4.842 115.430 120.400 -0.215 0.000 3.257 78 K HA -0.438 3.896 4.320 -0.117 -0.084 0.270 78 K C -1.667 174.896 176.600 -0.063 0.000 0.984 78 K CA 0.783 57.000 56.287 -0.116 0.000 0.739 78 K CB -2.790 29.661 32.500 -0.082 0.000 1.351 78 K HN 0.125 8.087 8.250 -0.297 0.110 0.463 79 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 79 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 79 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 79 Q CB 0.000 28.779 28.738 0.067 0.000 1.108 79 Q HN 0.000 8.212 8.270 -0.097 0.000 0.481