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 2bca_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSPEELKGIF EKYAAKEGDP NQLSKEELKL LLQTEFPSLL KGGSTLDELF DATA SEQUENCE EELDKNGDGE VSFEEFQVLV KKISQ 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 K HA 0.000 4.397 4.320 0.128 0.000 0.000 1 K C 0.000 176.659 176.600 0.099 0.000 0.000 1 K CA 0.000 56.364 56.287 0.129 0.000 0.000 1 K CB 0.000 32.617 32.500 0.194 0.000 0.000 2 S N -1.630 114.137 115.700 0.110 0.000 2.595 2 S HA 0.327 4.841 4.470 0.073 0.000 0.270 2 S C -1.776 172.896 174.600 0.121 0.000 1.145 2 S CA -1.563 56.692 58.200 0.091 0.000 0.825 2 S CB 2.142 65.385 63.200 0.072 0.000 1.107 2 S HN -0.135 8.260 8.310 0.141 0.000 0.461 3 P HA -0.263 4.275 4.420 0.196 0.000 0.215 3 P C 1.383 178.784 177.300 0.168 0.000 1.157 3 P CA 2.813 66.008 63.100 0.159 0.000 0.874 3 P CB 0.233 32.008 31.700 0.125 0.000 0.790 4 E N -2.212 118.053 120.200 0.108 0.000 2.023 4 E HA -0.366 4.016 4.350 0.054 0.000 0.196 4 E C 2.135 178.788 176.600 0.088 0.000 1.003 4 E CA 3.693 60.138 56.400 0.075 0.000 0.809 4 E CB -0.338 29.394 29.700 0.052 0.000 0.755 4 E HN 0.437 8.848 8.360 0.091 0.004 0.449 5 E N -0.160 120.102 120.200 0.103 0.000 2.058 5 E HA -0.351 4.053 4.350 0.089 0.000 0.194 5 E C 2.668 179.369 176.600 0.167 0.000 0.997 5 E CA 2.857 59.325 56.400 0.114 0.000 0.801 5 E CB -0.069 29.697 29.700 0.109 0.000 0.746 5 E HN -0.643 7.776 8.360 0.098 0.000 0.450 6 L N -0.968 120.398 121.223 0.238 0.000 1.989 6 L HA -0.463 4.117 4.340 0.401 0.000 0.211 6 L C 1.909 179.007 176.870 0.380 0.000 1.071 6 L CA 3.439 58.508 54.840 0.381 0.000 0.749 6 L CB -0.439 41.891 42.059 0.451 0.000 0.890 6 L HN 0.533 8.891 8.230 0.214 0.000 0.431 7 K N -1.023 119.535 120.400 0.262 0.000 2.026 7 K HA -0.380 3.879 4.320 -0.102 0.000 0.208 7 K C 2.400 179.007 176.600 0.011 0.000 1.048 7 K CA 3.762 60.024 56.287 -0.042 0.000 0.929 7 K CB -0.280 32.018 32.500 -0.337 0.000 0.713 7 K HN 0.307 8.599 8.250 0.249 0.108 0.439 8 G N -0.758 108.070 108.800 0.047 0.000 2.480 8 G HA2 -0.337 3.632 3.960 0.015 0.000 0.216 8 G HA3 -0.337 3.655 3.960 0.053 0.000 0.216 8 G C 1.550 176.506 174.900 0.094 0.000 1.200 8 G CA 2.266 47.396 45.100 0.050 0.000 0.782 8 G HN 0.289 8.447 8.290 0.062 0.169 0.554 9 I N 2.555 123.201 120.570 0.127 0.000 2.163 9 I HA -0.378 3.898 4.170 0.177 0.000 0.243 9 I C 1.479 177.669 176.117 0.122 0.000 1.085 9 I CA 1.804 63.185 61.300 0.136 0.000 1.347 9 I CB -1.492 36.551 38.000 0.073 0.000 1.044 9 I HN 0.372 8.663 8.210 0.134 0.000 0.408 10 F N 0.957 120.877 119.950 -0.051 0.000 2.043 10 F HA -0.610 3.753 4.527 -0.273 0.000 0.297 10 F C 1.613 177.367 175.800 -0.077 0.000 1.118 10 F CA 4.439 62.325 58.000 -0.190 0.000 1.202 10 F CB -0.071 38.739 39.000 -0.317 0.000 0.965 10 F HN 0.332 8.676 8.300 0.253 0.107 0.482 11 E N 0.353 120.632 120.200 0.131 0.000 2.038 11 E HA -0.471 4.103 4.350 0.052 -0.193 0.195 11 E C 2.401 178.986 176.600 -0.026 0.000 1.000 11 E CA 2.962 59.392 56.400 0.050 0.000 0.803 11 E CB -0.027 29.702 29.700 0.049 0.000 0.750 11 E HN 0.274 8.666 8.360 0.235 0.109 0.448 12 K N -0.839 119.576 120.400 0.025 0.000 2.044 12 K HA -0.361 3.945 4.320 -0.024 0.000 0.210 12 K C 3.000 179.573 176.600 -0.044 0.000 1.049 12 K CA 3.340 59.635 56.287 0.012 0.000 0.927 12 K CB -0.090 32.456 32.500 0.076 0.000 0.713 12 K HN -0.022 8.264 8.250 0.060 0.000 0.443 13 Y N -0.420 119.787 120.300 -0.156 0.000 2.092 13 Y HA -0.280 4.196 4.550 -0.123 0.000 0.282 13 Y C 2.394 178.166 175.900 -0.214 0.000 1.126 13 Y CA 3.131 61.125 58.100 -0.176 0.000 1.111 13 Y CB -0.274 38.069 38.460 -0.195 0.000 0.987 13 Y HN 0.153 8.590 8.280 0.261 0.000 0.489 14 A N -0.471 122.229 122.820 -0.200 0.000 1.915 14 A HA -0.507 3.671 4.320 -0.237 0.000 0.220 14 A C 1.908 179.414 177.584 -0.130 0.000 1.198 14 A CA 3.034 54.916 52.037 -0.258 0.000 0.647 14 A CB -1.018 17.706 19.000 -0.460 0.000 0.825 14 A HN 0.572 8.542 8.150 -0.299 0.000 0.456 15 A N -2.899 119.858 122.820 -0.104 0.000 1.997 15 A HA -0.269 4.021 4.320 -0.050 0.000 0.221 15 A C 1.478 179.017 177.584 -0.076 0.000 1.172 15 A CA 2.560 54.554 52.037 -0.072 0.000 0.645 15 A CB -0.500 18.462 19.000 -0.064 0.000 0.813 15 A HN 0.058 8.136 8.150 -0.111 0.006 0.454 16 K N -3.481 116.858 120.400 -0.101 0.000 2.365 16 K HA -0.119 4.151 4.320 -0.084 0.000 0.199 16 K C 0.390 176.950 176.600 -0.067 0.000 1.045 16 K CA 1.575 57.805 56.287 -0.095 0.000 0.962 16 K CB 0.256 32.676 32.500 -0.134 0.000 0.759 16 K HN -0.284 7.753 8.250 -0.125 0.138 0.469 17 E N -3.466 116.699 120.200 -0.058 0.000 2.437 17 E HA 0.181 4.511 4.350 -0.032 0.000 0.253 17 E C -0.364 176.222 176.600 -0.023 0.000 0.905 17 E CA -1.387 54.991 56.400 -0.037 0.000 0.871 17 E CB 2.181 31.861 29.700 -0.033 0.000 1.649 17 E HN -0.308 7.849 8.360 -0.068 0.162 0.422 18 G N 0.313 109.109 108.800 -0.006 0.000 3.342 18 G HA2 -0.341 3.629 3.960 0.017 0.000 0.298 18 G HA3 -0.341 3.635 3.960 0.027 0.000 0.298 18 G C -1.250 173.659 174.900 0.016 0.000 1.203 18 G CA 1.486 46.594 45.100 0.014 0.000 1.202 18 G HN 0.252 8.538 8.290 -0.006 0.000 1.145 19 D N -1.021 119.391 120.400 0.020 0.000 2.706 19 D HA 0.375 5.025 4.640 0.015 0.000 0.225 19 D C -1.654 174.664 176.300 0.029 0.000 1.241 19 D CA -2.000 52.017 54.000 0.028 0.000 0.784 19 D CB 1.524 42.355 40.800 0.050 0.000 1.521 19 D HN -0.764 7.616 8.370 0.017 0.000 0.461 20 P HA -0.222 4.271 4.420 -0.023 -0.087 0.218 20 P C 0.166 177.552 177.300 0.145 0.000 1.146 20 P CA 1.996 65.114 63.100 0.030 0.000 0.813 20 P CB 0.544 32.257 31.700 0.021 0.000 0.778 21 N N -2.573 116.241 118.700 0.191 0.000 2.467 21 N HA -0.136 4.855 4.740 0.419 0.000 0.184 21 N C -1.592 174.204 175.510 0.477 0.000 1.106 21 N CA 0.563 53.812 53.050 0.331 0.000 0.892 21 N CB 1.279 39.876 38.487 0.184 0.000 0.969 21 N HN 0.236 9.073 8.380 0.123 -0.383 0.454 22 Q N -2.336 117.639 119.800 0.292 0.000 2.292 22 Q HA 0.390 5.138 4.340 0.410 -0.162 0.270 22 Q C -1.581 174.449 176.000 0.050 0.000 1.024 22 Q CA -1.239 54.713 55.803 0.248 0.000 0.768 22 Q CB 3.409 32.248 28.738 0.168 0.000 1.250 22 Q HN -0.062 8.123 8.270 0.162 0.183 0.447 23 L N 5.478 126.704 121.223 0.005 0.000 2.278 23 L HA 0.281 4.517 4.340 -0.173 0.000 0.287 23 L C -0.402 176.528 176.870 0.099 0.000 1.072 23 L CA -0.736 54.050 54.840 -0.090 0.000 0.819 23 L CB 0.610 42.575 42.059 -0.158 0.000 1.176 23 L HN 0.678 8.934 8.230 0.205 0.097 0.435 24 S N 4.716 120.456 115.700 0.067 0.000 2.596 24 S HA 0.022 4.580 4.470 0.147 0.000 0.260 24 S C 1.025 175.682 174.600 0.094 0.000 1.336 24 S CA -0.515 57.738 58.200 0.088 0.000 0.993 24 S CB 1.198 64.409 63.200 0.018 0.000 0.923 24 S HN 0.461 8.778 8.310 0.011 0.000 0.567 25 K N 1.772 122.142 120.400 -0.050 0.000 2.074 25 K HA -0.459 3.901 4.320 0.066 0.000 0.209 25 K C 1.937 178.518 176.600 -0.032 0.000 1.048 25 K CA 4.284 60.476 56.287 -0.157 0.000 0.926 25 K CB -0.257 31.870 32.500 -0.621 0.000 0.713 25 K HN 0.691 8.854 8.250 -0.146 0.000 0.444 26 E N -0.856 119.316 120.200 -0.045 0.000 2.017 26 E HA -0.331 4.012 4.350 -0.012 0.000 0.193 26 E C 2.188 178.807 176.600 0.032 0.000 0.997 26 E CA 3.252 59.645 56.400 -0.012 0.000 0.804 26 E CB -0.424 29.260 29.700 -0.026 0.000 0.757 26 E HN -0.016 8.294 8.360 -0.076 0.005 0.448 27 E N 0.044 120.263 120.200 0.032 0.000 2.118 27 E HA -0.307 4.090 4.350 0.079 0.000 0.195 27 E C 2.401 179.061 176.600 0.101 0.000 0.992 27 E CA 2.555 58.991 56.400 0.061 0.000 0.804 27 E CB -0.361 29.344 29.700 0.007 0.000 0.741 27 E HN -0.301 8.067 8.360 0.013 0.000 0.458 28 L N 0.059 121.339 121.223 0.095 0.000 1.989 28 L HA -0.398 4.016 4.340 0.123 0.000 0.211 28 L C 1.463 178.415 176.870 0.136 0.000 1.071 28 L CA 3.720 58.648 54.840 0.145 0.000 0.749 28 L CB -0.263 41.941 42.059 0.241 0.000 0.890 28 L HN 0.418 8.585 8.230 0.091 0.117 0.431 29 K N -0.929 119.539 120.400 0.114 0.000 2.074 29 K HA -0.332 4.050 4.320 0.104 0.000 0.209 29 K C 2.427 179.077 176.600 0.084 0.000 1.048 29 K CA 2.543 58.885 56.287 0.092 0.000 0.926 29 K CB -0.766 31.772 32.500 0.062 0.000 0.713 29 K HN -0.184 8.019 8.250 0.102 0.108 0.444 30 L N -1.336 119.953 121.223 0.109 0.000 1.994 30 L HA -0.377 4.038 4.340 0.124 0.000 0.208 30 L C 2.140 179.087 176.870 0.129 0.000 1.071 30 L CA 3.190 58.130 54.840 0.167 0.000 0.745 30 L CB -0.370 41.830 42.059 0.235 0.000 0.892 30 L HN 0.016 8.239 8.230 0.107 0.072 0.431 31 L N -0.483 120.730 121.223 -0.017 0.000 1.970 31 L HA -0.468 3.098 4.340 -1.290 0.000 0.212 31 L C 1.856 178.572 176.870 -0.257 0.000 1.071 31 L CA 3.399 57.924 54.840 -0.525 0.000 0.751 31 L CB 0.000 41.797 42.059 -0.437 0.000 0.889 31 L HN 0.136 8.436 8.230 0.117 0.000 0.432 32 L N -2.705 118.508 121.223 -0.017 0.000 1.997 32 L HA -0.619 3.820 4.340 0.166 0.000 0.216 32 L C 2.413 179.280 176.870 -0.005 0.000 1.074 32 L CA 3.265 58.154 54.840 0.081 0.000 0.763 32 L CB -0.591 41.565 42.059 0.163 0.000 0.890 32 L HN 0.375 8.634 8.230 0.049 0.000 0.434 33 Q N -1.836 117.966 119.800 0.003 0.000 2.096 33 Q HA -0.334 4.016 4.340 0.016 0.000 0.204 33 Q C 2.262 178.230 176.000 -0.053 0.000 0.982 33 Q CA 2.905 58.707 55.803 -0.001 0.000 0.850 33 Q CB -0.029 28.725 28.738 0.026 0.000 0.901 33 Q HN 0.147 8.433 8.270 0.027 0.000 0.422 34 T N -0.378 114.118 114.554 -0.096 0.000 2.701 34 T HA -0.242 4.077 4.350 -0.052 0.000 0.263 34 T C 1.409 175.960 174.700 -0.248 0.000 1.040 34 T CA 3.034 65.062 62.100 -0.121 0.000 1.147 34 T CB 0.158 68.975 68.868 -0.084 0.000 0.865 34 T HN -0.308 7.795 8.240 -0.092 0.081 0.426 35 E N -0.420 119.488 120.200 -0.486 0.000 2.075 35 E HA 0.019 4.010 4.350 -0.597 0.000 0.190 35 E C 0.440 176.468 176.600 -0.953 0.000 0.969 35 E CA 1.514 57.373 56.400 -0.901 0.000 0.815 35 E CB 1.272 30.053 29.700 -1.532 0.000 0.776 35 E HN 0.144 8.216 8.360 -0.480 0.000 0.457 36 F N -3.604 116.347 119.950 0.001 0.000 2.564 36 F HA 0.533 5.062 4.527 0.003 0.000 0.329 36 F C -2.381 173.423 175.800 0.007 0.000 1.458 36 F CA -3.236 54.766 58.000 0.003 0.000 1.117 36 F CB -0.811 38.188 39.000 -0.001 0.000 1.383 36 F HN -0.005 7.921 8.300 -0.442 0.109 0.571 37 P HA -0.301 4.149 4.420 0.050 0.000 0.216 37 P C 0.931 178.275 177.300 0.073 0.000 1.150 37 P CA 2.804 65.937 63.100 0.057 0.000 0.843 37 P CB 0.314 32.030 31.700 0.026 0.000 0.787 38 S N -0.993 114.758 115.700 0.084 0.000 2.317 38 S HA -0.170 4.330 4.470 0.050 0.000 0.212 38 S C 2.227 176.869 174.600 0.070 0.000 1.030 38 S CA 2.335 60.575 58.200 0.067 0.000 0.970 38 S CB -0.599 62.637 63.200 0.061 0.000 0.928 38 S HN -0.037 8.316 8.310 0.100 0.016 0.451 39 L N 0.996 122.272 121.223 0.088 0.000 2.089 39 L HA -0.346 4.006 4.340 0.019 0.000 0.213 39 L C 2.017 178.919 176.870 0.054 0.000 1.079 39 L CA 2.305 57.175 54.840 0.051 0.000 0.758 39 L CB -0.705 41.361 42.059 0.011 0.000 0.891 39 L HN -0.201 8.100 8.230 0.117 0.000 0.433 40 L N -6.047 115.239 121.223 0.106 0.000 2.127 40 L HA -0.310 4.083 4.340 0.088 0.000 0.211 40 L C 0.896 177.803 176.870 0.062 0.000 1.089 40 L CA 2.770 57.668 54.840 0.096 0.000 0.757 40 L CB -0.716 41.417 42.059 0.124 0.000 0.899 40 L HN -0.156 8.151 8.230 0.152 0.015 0.434 41 K N -2.430 118.001 120.400 0.051 0.000 1.995 41 K HA -0.087 4.257 4.320 0.040 0.000 0.207 41 K C 2.306 178.921 176.600 0.025 0.000 1.041 41 K CA 1.641 57.951 56.287 0.038 0.000 0.942 41 K CB 0.712 33.233 32.500 0.034 0.000 0.731 41 K HN -0.298 7.851 8.250 0.057 0.135 0.439 42 G N -1.422 107.389 108.800 0.018 0.000 5.001 42 G HA2 -0.394 3.567 3.960 0.002 0.000 0.306 42 G HA3 -0.394 3.564 3.960 -0.003 0.000 0.306 42 G C 0.302 175.205 174.900 0.004 0.000 1.491 42 G CA 1.488 46.591 45.100 0.004 0.000 1.324 42 G HN -0.383 7.921 8.290 0.024 0.000 0.829 43 G N -0.128 108.675 108.800 0.006 0.000 5.473 43 G HA2 0.023 3.987 3.960 0.008 0.000 0.206 43 G HA3 0.023 3.983 3.960 0.002 0.000 0.206 43 G C -1.625 173.280 174.900 0.009 0.000 0.904 43 G CA 0.299 45.402 45.100 0.006 0.000 0.697 43 G HN -0.132 8.123 8.290 0.007 0.040 0.279 44 S N 0.651 116.360 115.700 0.015 0.000 2.588 44 S HA 0.568 5.144 4.470 0.019 -0.095 0.269 44 S C -1.564 173.055 174.600 0.031 0.000 1.157 44 S CA -0.952 57.260 58.200 0.021 0.000 0.824 44 S CB 3.343 66.554 63.200 0.018 0.000 1.126 44 S HN -0.037 8.284 8.310 0.018 0.000 0.464 45 T N -0.495 114.082 114.554 0.038 0.000 2.816 45 T HA 0.285 4.660 4.350 0.041 0.000 0.282 45 T C 1.393 176.133 174.700 0.067 0.000 0.993 45 T CA -1.117 61.010 62.100 0.046 0.000 0.994 45 T CB 1.357 70.251 68.868 0.043 0.000 1.025 45 T HN 0.563 9.235 8.240 0.036 -0.410 0.529 46 L N 2.389 123.655 121.223 0.071 0.000 2.042 46 L HA -0.320 4.086 4.340 0.111 0.000 0.210 46 L C 0.948 177.906 176.870 0.148 0.000 1.076 46 L CA 3.691 58.591 54.840 0.100 0.000 0.749 46 L CB -0.455 41.647 42.059 0.072 0.000 0.893 46 L HN 0.455 8.718 8.230 0.056 0.000 0.432 47 D N -2.463 118.007 120.400 0.117 0.000 2.092 47 D HA -0.363 4.397 4.640 0.200 0.000 0.193 47 D C 2.599 179.013 176.300 0.189 0.000 0.994 47 D CA 4.423 58.518 54.000 0.157 0.000 0.828 47 D CB -0.559 40.295 40.800 0.090 0.000 0.963 47 D HN 0.190 8.603 8.370 0.077 0.004 0.450 48 E N 0.464 120.732 120.200 0.113 0.000 2.049 48 E HA -0.368 4.027 4.350 0.074 0.000 0.198 48 E C 2.592 179.235 176.600 0.072 0.000 1.007 48 E CA 2.699 59.147 56.400 0.079 0.000 0.809 48 E CB -0.029 29.700 29.700 0.048 0.000 0.749 48 E HN -0.391 8.022 8.360 0.088 0.000 0.450 49 L N 0.375 121.649 121.223 0.084 0.000 1.989 49 L HA -0.316 4.038 4.340 0.023 0.000 0.211 49 L C 1.382 178.292 176.870 0.067 0.000 1.071 49 L CA 3.045 57.924 54.840 0.065 0.000 0.749 49 L CB -0.325 41.782 42.059 0.081 0.000 0.890 49 L HN 0.158 8.443 8.230 0.091 0.000 0.431 50 F N -0.301 119.674 119.950 0.042 0.000 2.065 50 F HA -0.598 3.973 4.527 0.073 0.000 0.298 50 F C 1.353 177.180 175.800 0.045 0.000 1.112 50 F CA 3.958 61.991 58.000 0.054 0.000 1.212 50 F CB -0.125 38.906 39.000 0.052 0.000 0.975 50 F HN 0.422 8.784 8.300 0.290 0.112 0.476 51 E N -1.030 119.104 120.200 -0.111 0.000 2.058 51 E HA -0.523 3.659 4.350 -0.281 0.000 0.194 51 E C 2.031 178.525 176.600 -0.177 0.000 0.997 51 E CA 3.181 59.491 56.400 -0.150 0.000 0.801 51 E CB -0.303 29.423 29.700 0.042 0.000 0.746 51 E HN 0.172 8.644 8.360 0.187 0.000 0.450 52 E N -0.965 119.174 120.200 -0.103 0.000 2.058 52 E HA -0.324 3.982 4.350 -0.074 0.000 0.194 52 E C 2.539 179.064 176.600 -0.125 0.000 0.997 52 E CA 2.571 58.917 56.400 -0.089 0.000 0.801 52 E CB 0.092 29.759 29.700 -0.055 0.000 0.746 52 E HN -0.288 8.041 8.360 -0.052 0.000 0.450 53 L N -3.156 117.972 121.223 -0.158 0.000 2.007 53 L HA -0.230 4.043 4.340 -0.111 0.000 0.205 53 L C 1.874 178.629 176.870 -0.192 0.000 1.073 53 L CA 2.347 57.099 54.840 -0.146 0.000 0.744 53 L CB 0.544 42.550 42.059 -0.088 0.000 0.898 53 L HN 0.023 8.157 8.230 -0.160 0.000 0.435 54 D N -2.978 117.200 120.400 -0.371 0.000 2.767 54 D HA 0.023 4.662 4.640 -0.190 -0.113 0.231 54 D C 0.849 177.014 176.300 -0.226 0.000 1.105 54 D CA -1.114 52.679 54.000 -0.345 0.000 1.024 54 D CB -1.879 38.534 40.800 -0.644 0.000 1.123 54 D HN 0.145 8.064 8.370 -0.579 0.104 0.470 55 K N 2.120 122.436 120.400 -0.140 0.000 2.113 55 K HA -0.421 3.845 4.320 -0.089 0.000 0.208 55 K C 1.779 178.344 176.600 -0.058 0.000 1.047 55 K CA 2.804 59.038 56.287 -0.088 0.000 0.928 55 K CB -0.144 32.315 32.500 -0.068 0.000 0.716 55 K HN 0.052 8.189 8.250 -0.130 0.035 0.446 56 N N -2.979 115.692 118.700 -0.049 0.000 2.364 56 N HA -0.212 4.520 4.740 -0.013 0.000 0.183 56 N C 0.586 176.094 175.510 -0.004 0.000 1.022 56 N CA 1.187 54.226 53.050 -0.019 0.000 0.883 56 N CB 0.257 38.740 38.487 -0.006 0.000 0.965 56 N HN -0.059 8.694 8.380 -0.060 -0.410 0.438 57 G N -1.589 107.201 108.800 -0.017 0.000 2.283 57 G HA2 -0.302 3.789 3.960 0.025 0.000 0.280 57 G HA3 -0.302 3.678 3.960 0.033 0.000 0.280 57 G C -0.055 174.889 174.900 0.073 0.000 1.029 57 G CA 0.924 46.041 45.100 0.028 0.000 0.840 57 G HN -0.044 8.098 8.290 -0.064 0.109 0.505 58 D N -1.841 118.603 120.400 0.074 0.000 2.277 58 D HA -0.182 4.503 4.640 0.075 0.000 0.208 58 D C 1.121 177.504 176.300 0.138 0.000 0.962 58 D CA 0.308 54.363 54.000 0.091 0.000 0.865 58 D CB 0.896 41.742 40.800 0.077 0.000 0.939 58 D HN -0.576 8.077 8.370 0.047 -0.255 0.510 59 G N -1.643 107.297 108.800 0.234 0.000 2.336 59 G HA2 -0.304 3.890 3.960 0.390 0.000 0.194 59 G HA3 -0.304 3.766 3.960 0.184 0.000 0.194 59 G C -1.798 173.356 174.900 0.423 0.000 0.999 59 G CA -0.099 45.188 45.100 0.311 0.000 0.669 59 G HN 0.128 8.926 8.290 0.239 -0.365 0.482 60 E N -1.487 118.918 120.200 0.343 0.000 2.416 60 E HA 0.519 5.243 4.350 0.485 -0.083 0.273 60 E C -1.438 175.308 176.600 0.244 0.000 0.935 60 E CA -1.666 54.938 56.400 0.341 0.000 0.784 60 E CB 3.879 33.703 29.700 0.208 0.000 1.301 60 E HN -0.082 8.795 8.360 0.238 -0.375 0.454 61 V N 2.758 122.832 119.914 0.266 0.000 2.353 61 V HA 0.163 4.346 4.120 0.105 0.000 0.264 61 V C -0.548 175.755 176.094 0.347 0.000 1.049 61 V CA -0.624 61.815 62.300 0.231 0.000 0.896 61 V CB 0.166 32.169 31.823 0.299 0.000 1.025 61 V HN 0.782 9.063 8.190 0.324 0.104 0.475 62 S N 8.544 124.394 115.700 0.249 0.000 2.589 62 S HA 0.293 5.154 4.470 0.377 -0.165 0.265 62 S C 1.114 175.821 174.600 0.178 0.000 1.342 62 S CA -0.440 57.921 58.200 0.269 0.000 1.005 62 S CB 1.366 64.649 63.200 0.139 0.000 0.909 62 S HN -0.010 8.391 8.310 0.152 0.000 0.555 63 F N 2.491 122.306 119.950 -0.225 0.000 2.161 63 F HA -0.413 3.090 4.527 -1.707 0.000 0.300 63 F C 1.341 176.976 175.800 -0.275 0.000 1.089 63 F CA 3.240 60.743 58.000 -0.830 0.000 1.282 63 F CB 0.216 38.726 39.000 -0.817 0.000 1.010 63 F HN 0.429 8.994 8.300 0.219 -0.134 0.485 64 E N -1.194 118.860 120.200 -0.242 0.000 2.017 64 E HA -0.407 3.743 4.350 -0.333 0.000 0.193 64 E C 2.596 179.083 176.600 -0.190 0.000 0.997 64 E CA 3.270 59.534 56.400 -0.226 0.000 0.804 64 E CB -0.383 29.271 29.700 -0.077 0.000 0.757 64 E HN 0.018 8.337 8.360 -0.048 0.012 0.448 65 E N -0.071 120.084 120.200 -0.075 0.000 2.118 65 E HA -0.320 3.987 4.350 -0.071 0.000 0.195 65 E C 2.445 179.033 176.600 -0.019 0.000 0.992 65 E CA 2.814 59.190 56.400 -0.040 0.000 0.804 65 E CB -0.384 29.320 29.700 0.006 0.000 0.741 65 E HN -0.241 8.102 8.360 -0.029 0.000 0.458 66 F N 1.373 121.218 119.950 -0.174 0.000 2.236 66 F HA -0.383 4.135 4.527 -0.015 0.000 0.302 66 F C 1.051 176.704 175.800 -0.245 0.000 1.073 66 F CA 3.180 61.094 58.000 -0.144 0.000 1.336 66 F CB 0.041 38.964 39.000 -0.129 0.000 1.040 66 F HN 0.584 8.826 8.300 0.101 0.119 0.507 67 Q N -2.115 117.518 119.800 -0.279 0.000 2.234 67 Q HA -0.358 3.779 4.340 -0.339 0.000 0.206 67 Q C 2.461 178.300 176.000 -0.269 0.000 0.980 67 Q CA 2.599 58.214 55.803 -0.313 0.000 0.869 67 Q CB -1.054 27.508 28.738 -0.293 0.000 0.912 67 Q HN -0.086 7.856 8.270 -0.292 0.153 0.436 68 V N 0.632 120.411 119.914 -0.225 0.000 2.343 68 V HA -0.397 3.619 4.120 -0.173 0.000 0.247 68 V C 1.729 177.669 176.094 -0.258 0.000 1.051 68 V CA 4.593 66.775 62.300 -0.196 0.000 1.036 68 V CB -0.753 30.984 31.823 -0.144 0.000 0.654 68 V HN 0.232 8.173 8.190 -0.191 0.135 0.451 69 L N -0.084 120.923 121.223 -0.361 0.000 1.994 69 L HA -0.332 3.815 4.340 -0.322 0.000 0.208 69 L C 1.746 178.298 176.870 -0.529 0.000 1.071 69 L CA 3.327 57.885 54.840 -0.470 0.000 0.745 69 L CB -1.026 40.621 42.059 -0.687 0.000 0.892 69 L HN -0.794 7.128 8.230 -0.354 0.095 0.431 70 V N -0.356 119.197 119.914 -0.601 0.000 2.252 70 V HA -0.625 3.218 4.120 -0.461 0.000 0.249 70 V C 2.024 177.938 176.094 -0.300 0.000 1.056 70 V CA 5.269 67.313 62.300 -0.426 0.000 1.022 70 V CB -0.607 31.035 31.823 -0.302 0.000 0.641 70 V HN 0.277 8.037 8.190 -0.717 0.000 0.445 71 K N -0.515 119.735 120.400 -0.249 0.000 2.032 71 K HA -0.447 3.779 4.320 -0.157 0.000 0.209 71 K C 2.160 178.649 176.600 -0.184 0.000 1.048 71 K CA 3.596 59.773 56.287 -0.184 0.000 0.927 71 K CB -0.198 32.209 32.500 -0.154 0.000 0.712 71 K HN 0.175 8.154 8.250 -0.266 0.111 0.441 72 K N -1.498 118.777 120.400 -0.207 0.000 2.009 72 K HA -0.267 3.966 4.320 -0.144 0.000 0.210 72 K C 2.455 178.928 176.600 -0.211 0.000 1.049 72 K CA 2.720 58.896 56.287 -0.185 0.000 0.929 72 K CB -0.307 32.086 32.500 -0.179 0.000 0.714 72 K HN -0.154 7.852 8.250 -0.229 0.106 0.440 73 I N -4.847 115.537 120.570 -0.309 0.000 2.286 73 I HA -0.323 3.670 4.170 -0.294 0.000 0.248 73 I C 1.847 177.817 176.117 -0.246 0.000 1.115 73 I CA 2.928 64.012 61.300 -0.359 0.000 1.392 73 I CB -0.090 37.493 38.000 -0.695 0.000 1.065 73 I HN 0.007 7.997 8.210 -0.366 0.000 0.418 74 S N 0.618 116.190 115.700 -0.212 0.000 2.368 74 S HA -0.231 4.166 4.470 -0.122 0.000 0.225 74 S C 0.833 175.369 174.600 -0.107 0.000 1.030 74 S CA 2.610 60.727 58.200 -0.138 0.000 0.999 74 S CB 0.143 63.272 63.200 -0.120 0.000 0.844 74 S HN -0.055 8.109 8.310 -0.243 0.000 0.459 75 Q N 0.000 119.733 119.800 -0.111 0.000 2.315 75 Q HA 0.000 4.298 4.340 -0.070 0.000 0.214 75 Q CA 0.000 55.752 55.803 -0.086 0.000 1.022 75 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 75 Q HN 0.000 8.117 8.270 -0.133 0.073 0.481