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 2cjo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATYKVTLVRP DGSETTIDVP EDEYILDVAE EQGLDLPFSC RAGACSTCAG DATA SEQUENCE KLLEGEVDQS DQSFLDDDQI EKGFVLTCVA YPRSDCKILT NQEEELY 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 A HA 0.000 4.358 4.320 0.063 0.000 0.244 1 A C 0.000 177.539 177.584 -0.075 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 1 A CB 0.000 18.928 19.000 -0.119 0.000 0.831 2 T N 0.947 115.346 114.554 -0.259 0.000 1.137 2 T HA -0.387 3.785 4.350 -0.298 0.000 0.704 2 T C -1.157 173.521 174.700 -0.036 0.000 0.977 2 T CA 0.759 62.736 62.100 -0.205 0.000 3.728 2 T CB -1.339 67.485 68.868 -0.074 0.000 2.113 2 T HN -0.167 7.864 8.240 -0.348 0.000 0.377 3 Y N 4.896 125.204 120.300 0.014 0.000 2.365 3 Y HA -0.123 4.435 4.550 0.014 0.000 0.340 3 Y C 0.043 175.955 175.900 0.019 0.000 1.016 3 Y CA -2.765 55.346 58.100 0.017 0.000 1.196 3 Y CB 0.268 38.743 38.460 0.025 0.000 1.167 3 Y HN 0.080 8.121 8.280 -0.400 0.000 0.509 4 K N 4.756 125.269 120.400 0.189 0.000 2.338 4 K HA 0.009 4.383 4.320 0.091 0.000 0.290 4 K C -1.624 175.033 176.600 0.095 0.000 1.069 4 K CA -0.831 55.519 56.287 0.106 0.000 0.941 4 K CB -0.420 32.123 32.500 0.072 0.000 1.023 4 K HN 0.455 8.822 8.250 0.195 0.000 0.477 5 V N 8.676 128.643 119.914 0.088 0.000 2.370 5 V HA 0.347 4.676 4.120 0.064 -0.171 0.283 5 V C -0.296 175.828 176.094 0.049 0.000 1.023 5 V CA -1.622 60.721 62.300 0.072 0.000 0.857 5 V CB 0.328 32.203 31.823 0.087 0.000 0.985 5 V HN 0.125 8.366 8.190 0.086 0.000 0.443 6 T N 8.814 123.390 114.554 0.036 0.000 2.847 6 T HA 0.271 4.769 4.350 0.029 -0.130 0.279 6 T C -1.214 173.503 174.700 0.028 0.000 0.984 6 T CA 0.812 62.929 62.100 0.028 0.000 0.988 6 T CB 1.378 70.258 68.868 0.020 0.000 1.040 6 T HN 0.436 8.586 8.240 0.033 0.110 0.528 7 L N 2.252 123.490 121.223 0.025 0.000 2.529 7 L HA 0.471 5.074 4.340 0.028 -0.247 0.260 7 L C -1.242 175.642 176.870 0.022 0.000 0.997 7 L CA -0.970 53.886 54.840 0.026 0.000 0.885 7 L CB 1.935 44.011 42.059 0.028 0.000 1.185 7 L HN 0.198 8.356 8.230 0.023 0.085 0.442 8 V N 6.392 126.318 119.914 0.020 0.000 2.405 8 V HA -0.054 4.075 4.120 0.015 0.000 0.264 8 V C -1.344 174.762 176.094 0.020 0.000 1.048 8 V CA 0.201 62.511 62.300 0.017 0.000 0.966 8 V CB 0.181 32.011 31.823 0.013 0.000 1.015 8 V HN -0.200 8.002 8.190 0.020 0.000 0.477 9 R N 7.762 128.273 120.500 0.018 0.000 2.310 9 R HA 0.636 4.989 4.340 0.023 0.000 0.324 9 R C -0.834 175.475 176.300 0.015 0.000 0.955 9 R CA -3.294 52.818 56.100 0.019 0.000 0.830 9 R CB 0.261 30.572 30.300 0.019 0.000 1.154 9 R HN -0.174 8.106 8.270 0.016 0.000 0.458 10 P HA 0.011 4.438 4.420 0.011 0.000 0.249 10 P C -1.282 176.023 177.300 0.009 0.000 1.241 10 P CA 1.476 64.583 63.100 0.012 0.000 0.781 10 P CB -0.337 31.372 31.700 0.014 0.000 1.088 11 D N -4.247 116.158 120.400 0.009 0.000 2.500 11 D HA 0.014 4.656 4.640 0.004 0.000 0.217 11 D C -0.280 176.025 176.300 0.007 0.000 1.159 11 D CA -0.152 53.852 54.000 0.006 0.000 0.828 11 D CB 0.519 41.322 40.800 0.005 0.000 1.039 11 D HN -0.285 7.990 8.370 0.012 0.102 0.512 12 G N 0.423 109.228 108.800 0.009 0.000 2.610 12 G HA2 -0.010 3.955 3.960 0.007 0.000 0.171 12 G HA3 -0.010 3.957 3.960 0.010 0.000 0.171 12 G C -1.641 173.264 174.900 0.009 0.000 1.281 12 G CA 0.625 45.730 45.100 0.009 0.000 0.691 12 G HN -0.496 7.800 8.290 0.010 0.000 0.691 13 S N -1.998 113.708 115.700 0.011 0.000 2.751 13 S HA -0.037 4.439 4.470 0.009 0.000 0.289 13 S C -1.871 172.736 174.600 0.012 0.000 0.965 13 S CA -0.542 57.664 58.200 0.010 0.000 0.855 13 S CB 1.217 64.423 63.200 0.009 0.000 1.068 13 S HN -0.523 7.794 8.310 0.012 0.000 0.462 14 E N 1.934 122.141 120.200 0.012 0.000 2.447 14 E HA 0.066 4.641 4.350 0.015 -0.216 0.259 14 E C -0.231 176.378 176.600 0.014 0.000 1.196 14 E CA 0.488 56.896 56.400 0.013 0.000 0.995 14 E CB 0.545 30.252 29.700 0.011 0.000 0.974 14 E HN 0.091 8.457 8.360 0.010 0.000 0.465 15 T N -0.678 113.886 114.554 0.016 0.000 3.486 15 T HA 0.111 4.470 4.350 0.015 0.000 0.375 15 T C -1.864 172.848 174.700 0.020 0.000 1.459 15 T CA -0.155 61.955 62.100 0.017 0.000 1.151 15 T CB 2.168 71.047 68.868 0.017 0.000 1.336 15 T HN -0.451 7.800 8.240 0.017 0.000 0.477 16 T N 7.210 121.777 114.554 0.021 0.000 2.824 16 T HA 0.479 5.000 4.350 0.029 -0.154 0.280 16 T C -0.487 174.229 174.700 0.027 0.000 0.995 16 T CA -0.690 61.425 62.100 0.026 0.000 1.009 16 T CB 0.879 69.762 68.868 0.025 0.000 0.955 16 T HN 0.118 8.369 8.240 0.018 0.000 0.452 17 I N 1.801 122.391 120.570 0.032 0.000 2.647 17 I HA 0.384 4.569 4.170 0.025 0.000 0.295 17 I C -1.793 174.346 176.117 0.037 0.000 1.078 17 I CA -1.939 59.379 61.300 0.030 0.000 1.048 17 I CB 3.918 41.935 38.000 0.028 0.000 1.239 17 I HN 0.513 8.746 8.210 0.037 0.000 0.421 18 D N 4.531 124.948 120.400 0.029 0.000 2.372 18 D HA 0.017 4.682 4.640 0.042 0.000 0.243 18 D C -0.371 175.947 176.300 0.029 0.000 1.121 18 D CA 1.137 55.155 54.000 0.030 0.000 0.898 18 D CB 0.896 41.705 40.800 0.014 0.000 1.202 18 D HN 0.189 8.573 8.370 0.023 0.000 0.428 19 V N 2.217 122.151 119.914 0.032 0.000 2.924 19 V HA 0.319 4.448 4.120 0.016 0.000 0.300 19 V C -2.762 173.314 176.094 -0.031 0.000 1.227 19 V CA -3.104 59.213 62.300 0.028 0.000 0.954 19 V CB 3.513 35.382 31.823 0.076 0.000 1.055 19 V HN -0.255 7.958 8.190 0.039 0.000 0.429 20 P HA 0.295 4.547 4.420 -0.280 0.000 0.279 20 P C -0.464 176.741 177.300 -0.158 0.000 1.282 20 P CA -1.091 61.907 63.100 -0.170 0.000 0.788 20 P CB 1.003 32.635 31.700 -0.113 0.000 1.139 21 E N -4.210 115.836 120.200 -0.257 0.000 2.335 21 E HA -0.042 4.516 4.350 0.057 -0.174 0.191 21 E C -0.846 175.652 176.600 -0.170 0.000 1.077 21 E CA 0.022 56.352 56.400 -0.118 0.000 1.010 21 E CB -0.382 29.246 29.700 -0.120 0.000 1.141 21 E HN 0.177 8.347 8.360 -0.316 0.000 0.452 22 D N -2.179 118.127 120.400 -0.158 0.000 2.615 22 D HA 0.173 4.306 4.640 -0.846 0.000 0.274 22 D C -1.694 174.579 176.300 -0.043 0.000 1.512 22 D CA -0.276 53.504 54.000 -0.367 0.000 0.803 22 D CB 1.063 41.708 40.800 -0.259 0.000 1.182 22 D HN -0.136 8.081 8.370 -0.068 0.112 0.473 23 E N -1.169 119.194 120.200 0.272 0.000 2.263 23 E HA 0.286 4.716 4.350 0.134 0.000 0.268 23 E C -1.440 175.140 176.600 -0.033 0.000 0.884 23 E CA -1.525 54.971 56.400 0.160 0.000 0.766 23 E CB 3.310 33.038 29.700 0.046 0.000 1.196 23 E HN -0.870 7.665 8.360 0.293 0.000 0.416 24 Y N 2.287 122.456 120.300 -0.219 0.000 2.805 24 Y HA -0.159 4.244 4.550 -0.680 -0.261 0.337 24 Y C 1.702 177.516 175.900 -0.144 0.000 1.252 24 Y CA 1.612 59.463 58.100 -0.416 0.000 1.515 24 Y CB -0.014 38.219 38.460 -0.378 0.000 1.305 24 Y HN 0.583 8.434 8.280 -0.714 0.000 0.600 25 I N 2.299 122.908 120.570 0.064 0.000 2.676 25 I HA -0.313 3.892 4.170 0.058 0.000 0.259 25 I C 1.352 177.494 176.117 0.041 0.000 1.194 25 I CA 3.087 64.421 61.300 0.057 0.000 1.473 25 I CB -0.087 37.950 38.000 0.061 0.000 1.096 25 I HN 0.097 8.341 8.210 0.057 0.000 0.443 26 L N -1.459 119.783 121.223 0.031 0.000 2.395 26 L HA -0.202 4.143 4.340 0.009 0.000 0.218 26 L C 1.303 178.164 176.870 -0.015 0.000 1.130 26 L CA 2.597 57.437 54.840 -0.001 0.000 0.826 26 L CB -1.037 41.000 42.059 -0.038 0.000 0.941 26 L HN -0.624 7.599 8.230 0.040 0.031 0.451 27 D N 0.045 120.456 120.400 0.018 0.000 2.162 27 D HA -0.133 4.483 4.640 -0.040 0.000 0.205 27 D C 1.575 177.876 176.300 0.002 0.000 0.964 27 D CA 3.000 57.003 54.000 0.005 0.000 0.847 27 D CB 0.196 41.032 40.800 0.060 0.000 0.988 27 D HN -0.570 7.674 8.370 0.060 0.162 0.480 28 V N -1.318 118.607 119.914 0.017 0.000 2.591 28 V HA -0.194 3.930 4.120 0.007 0.000 0.249 28 V C 1.614 177.715 176.094 0.011 0.000 1.053 28 V CA 2.092 64.400 62.300 0.013 0.000 1.068 28 V CB -0.269 31.566 31.823 0.021 0.000 0.689 28 V HN -0.794 7.414 8.190 0.030 0.000 0.462 29 A N -0.391 122.438 122.820 0.015 0.000 1.854 29 A HA -0.226 4.105 4.320 0.018 0.000 0.214 29 A C 1.874 179.463 177.584 0.009 0.000 1.192 29 A CA 3.478 55.525 52.037 0.016 0.000 0.611 29 A CB -0.664 18.349 19.000 0.022 0.000 0.832 29 A HN -0.045 8.116 8.150 0.019 0.000 0.442 30 E N -2.164 118.035 120.200 -0.002 0.000 2.472 30 E HA -0.266 4.089 4.350 0.008 0.000 0.200 30 E C 2.009 178.599 176.600 -0.018 0.000 1.046 30 E CA 2.363 58.756 56.400 -0.012 0.000 0.871 30 E CB -0.124 29.545 29.700 -0.051 0.000 0.806 30 E HN -0.396 7.843 8.360 -0.006 0.118 0.533 31 E N -2.155 118.037 120.200 -0.014 0.000 2.190 31 E HA -0.167 4.172 4.350 -0.019 0.000 0.191 31 E C 1.036 177.634 176.600 -0.003 0.000 0.978 31 E CA 2.015 58.407 56.400 -0.012 0.000 0.839 31 E CB -0.040 29.655 29.700 -0.009 0.000 0.787 31 E HN -0.368 7.861 8.360 -0.009 0.126 0.473 32 Q N -3.119 116.683 119.800 0.003 0.000 2.424 32 Q HA -0.003 4.340 4.340 0.005 0.000 0.204 32 Q C 0.589 176.594 176.000 0.009 0.000 0.933 32 Q CA -0.208 55.599 55.803 0.006 0.000 0.929 32 Q CB 0.763 29.507 28.738 0.009 0.000 1.037 32 Q HN -0.624 7.539 8.270 0.004 0.109 0.511 33 G N -1.027 107.779 108.800 0.010 0.000 2.392 33 G HA2 -0.314 3.656 3.960 0.017 0.000 0.215 33 G HA3 -0.314 3.654 3.960 0.014 0.000 0.215 33 G C -0.480 174.431 174.900 0.019 0.000 1.097 33 G CA -0.166 44.943 45.100 0.015 0.000 0.840 33 G HN -0.432 7.697 8.290 0.008 0.165 0.492 34 L N -1.827 119.408 121.223 0.021 0.000 2.645 34 L HA 0.075 4.428 4.340 0.021 0.000 0.234 34 L C -0.741 176.148 176.870 0.031 0.000 1.165 34 L CA -0.179 54.676 54.840 0.024 0.000 0.944 34 L CB -0.476 41.598 42.059 0.024 0.000 1.149 34 L HN -0.385 7.856 8.230 0.019 0.000 0.446 35 D N -2.277 118.144 120.400 0.035 0.000 2.980 35 D HA -0.398 4.274 4.640 0.054 0.000 0.218 35 D C -2.091 174.240 176.300 0.052 0.000 1.225 35 D CA 1.118 55.145 54.000 0.044 0.000 0.804 35 D CB -0.616 40.203 40.800 0.030 0.000 0.906 35 D HN -0.119 8.147 8.370 0.032 0.123 0.396 36 L N 0.333 121.601 121.223 0.075 0.000 2.319 36 L HA 0.429 4.804 4.340 0.059 0.000 0.267 36 L C -2.414 174.541 176.870 0.142 0.000 1.011 36 L CA -2.407 52.483 54.840 0.084 0.000 0.818 36 L CB 2.581 44.682 42.059 0.071 0.000 1.316 36 L HN -0.280 8.002 8.230 0.086 0.000 0.432 37 P HA 0.145 4.568 4.420 0.004 0.000 0.276 37 P C -2.163 175.253 177.300 0.195 0.000 1.261 37 P CA -0.440 62.697 63.100 0.062 0.000 0.800 37 P CB 1.035 32.727 31.700 -0.014 0.000 1.066 38 F N -6.526 113.385 119.950 -0.064 0.000 2.838 38 F HA 0.142 4.609 4.527 -0.100 0.000 0.327 38 F C -2.515 173.241 175.800 -0.073 0.000 1.132 38 F CA -0.153 57.800 58.000 -0.079 0.000 0.931 38 F CB 0.962 39.919 39.000 -0.072 0.000 1.279 38 F HN -0.316 7.815 8.300 -0.281 0.000 0.456 39 S N 1.106 116.777 115.700 -0.049 0.000 4.074 39 S HA 0.225 4.470 4.470 -0.375 0.000 0.220 39 S C 0.507 175.140 174.600 0.055 0.000 1.164 39 S CA 0.918 59.026 58.200 -0.154 0.000 1.020 39 S CB 1.468 64.561 63.200 -0.179 0.000 1.299 39 S HN 0.841 9.233 8.310 0.137 0.000 0.509 40 C N 0.590 119.914 119.300 0.040 0.000 2.485 40 C HA 0.085 4.572 4.460 0.045 0.000 0.277 40 C C 0.305 175.335 174.990 0.068 0.000 1.376 40 C CA 0.008 59.053 59.018 0.046 0.000 1.759 40 C CB 0.174 27.925 27.740 0.019 0.000 1.970 40 C HN 0.109 8.337 8.230 -0.004 0.000 0.509 41 R N -1.063 119.492 120.500 0.091 0.000 3.826 41 R HA -0.370 3.951 4.340 -0.032 0.000 0.295 41 R C -1.332 174.940 176.300 -0.046 0.000 1.200 41 R CA 1.050 57.157 56.100 0.012 0.000 0.818 41 R CB -2.538 27.773 30.300 0.019 0.000 1.216 41 R HN 0.224 8.543 8.270 0.120 0.024 0.513 42 A N -4.485 118.318 122.820 -0.029 0.000 2.498 42 A HA 0.159 4.458 4.320 -0.034 0.000 0.238 42 A C -0.616 176.955 177.584 -0.021 0.000 1.225 42 A CA -0.269 51.755 52.037 -0.022 0.000 0.978 42 A CB 1.867 20.876 19.000 0.015 0.000 1.142 42 A HN -0.619 7.477 8.150 -0.011 0.047 0.552 43 G N -2.485 106.296 108.800 -0.033 0.000 2.199 43 G HA2 -0.368 3.578 3.960 -0.022 0.000 0.254 43 G HA3 -0.368 3.596 3.960 0.008 0.000 0.254 43 G C -0.443 174.520 174.900 0.104 0.000 0.982 43 G CA 0.618 45.722 45.100 0.006 0.000 0.632 43 G HN -0.486 7.775 8.290 -0.047 0.000 0.529 44 A N -1.651 121.226 122.820 0.095 0.000 2.235 44 A HA 0.089 4.528 4.320 0.198 0.000 0.208 44 A C -0.637 177.112 177.584 0.276 0.000 1.172 44 A CA 0.421 52.562 52.037 0.173 0.000 0.786 44 A CB -0.169 18.892 19.000 0.102 0.000 0.804 44 A HN 0.144 8.218 8.150 0.050 0.106 0.479 45 C N -3.687 115.647 119.300 0.057 0.000 3.285 45 C HA 0.137 4.371 4.460 -0.378 0.000 0.320 45 C C -1.561 172.928 174.990 -0.836 0.000 1.411 45 C CA -1.659 57.142 59.018 -0.361 0.000 1.429 45 C CB 2.389 30.004 27.740 -0.208 0.000 1.812 45 C HN -0.763 7.380 8.230 0.018 0.098 0.454 46 S N -1.270 113.735 115.700 -1.159 0.000 2.666 46 S HA 0.130 4.276 4.470 -0.541 0.000 0.239 46 S C 0.628 174.995 174.600 -0.388 0.000 1.031 46 S CA 0.060 57.782 58.200 -0.797 0.000 1.015 46 S CB 0.768 63.361 63.200 -1.011 0.000 0.981 46 S HN 0.128 7.783 8.310 -1.092 0.000 0.547 47 T N 3.039 117.397 114.554 -0.327 0.000 2.714 47 T HA -0.328 3.923 4.350 -0.165 0.000 0.268 47 T C 0.107 174.737 174.700 -0.117 0.000 1.036 47 T CA 3.551 65.538 62.100 -0.189 0.000 1.148 47 T CB 0.315 69.072 68.868 -0.185 0.000 0.856 47 T HN -0.493 7.512 8.240 -0.392 0.000 0.462 48 C N -0.100 119.142 119.300 -0.098 0.000 2.138 48 C HA 0.315 4.774 4.460 -0.002 0.000 0.398 48 C C -1.788 173.184 174.990 -0.031 0.000 1.029 48 C CA -3.372 55.632 59.018 -0.024 0.000 1.426 48 C CB -0.757 27.003 27.740 0.033 0.000 1.652 48 C HN -0.257 7.880 8.230 -0.134 0.013 0.486 49 A N 3.289 126.104 122.820 -0.009 0.000 2.475 49 A HA 0.354 4.700 4.320 0.044 0.000 0.301 49 A C -1.881 175.773 177.584 0.118 0.000 1.059 49 A CA -1.168 50.894 52.037 0.042 0.000 0.710 49 A CB 3.421 22.416 19.000 -0.009 0.000 1.288 49 A HN -0.541 7.605 8.150 -0.007 0.000 0.408 50 G N -1.607 107.296 108.800 0.171 0.000 3.214 50 G HA2 0.365 4.465 3.960 0.159 0.000 0.188 50 G HA3 0.365 4.382 3.960 0.103 0.005 0.188 50 G C -3.047 171.966 174.900 0.189 0.000 1.126 50 G CA -0.403 44.793 45.100 0.160 0.000 0.796 50 G HN -0.501 7.895 8.290 0.177 0.000 0.631 51 K N 0.266 120.697 120.400 0.052 0.000 2.762 51 K HA 0.108 4.438 4.320 -0.119 -0.082 0.272 51 K C -1.175 175.383 176.600 -0.070 0.000 1.093 51 K CA -0.063 56.167 56.287 -0.094 0.000 1.048 51 K CB 2.670 35.022 32.500 -0.246 0.000 1.304 51 K HN -0.028 8.262 8.250 0.044 -0.013 0.511 52 L N 7.480 128.679 121.223 -0.040 0.000 2.565 52 L HA -0.022 4.492 4.340 -0.014 -0.183 0.275 52 L C -1.580 175.257 176.870 -0.054 0.000 1.137 52 L CA 0.720 55.544 54.840 -0.026 0.000 0.915 52 L CB -1.056 41.004 42.059 0.000 0.000 1.232 52 L HN 0.587 8.806 8.230 -0.019 0.000 0.473 53 L N 4.432 125.624 121.223 -0.051 0.000 2.425 53 L HA 0.109 4.407 4.340 -0.070 0.000 0.215 53 L C 0.186 177.032 176.870 -0.041 0.000 1.065 53 L CA 0.839 55.645 54.840 -0.056 0.000 0.842 53 L CB 1.068 43.093 42.059 -0.056 0.000 1.033 53 L HN -0.271 7.936 8.230 -0.038 0.000 0.474 54 E N -1.403 118.778 120.200 -0.032 0.000 2.165 54 E HA 0.155 4.486 4.350 -0.033 0.000 0.266 54 E C -0.679 175.900 176.600 -0.036 0.000 0.889 54 E CA -0.956 55.425 56.400 -0.031 0.000 0.756 54 E CB 1.496 31.182 29.700 -0.024 0.000 1.131 54 E HN -0.729 7.614 8.360 -0.028 0.000 0.411 55 G N 4.045 112.816 108.800 -0.048 0.000 2.443 55 G HA2 -0.337 3.565 3.960 -0.091 0.000 0.209 55 G HA3 -0.337 3.719 3.960 -0.072 -0.140 0.209 55 G C -1.927 172.932 174.900 -0.068 0.000 1.176 55 G CA -0.337 44.719 45.100 -0.073 0.000 1.074 55 G HN 0.368 8.631 8.290 -0.045 0.000 0.577 56 E N -0.353 119.801 120.200 -0.076 0.000 2.407 56 E HA 0.348 4.685 4.350 -0.022 0.000 0.279 56 E C -2.146 174.453 176.600 -0.001 0.000 1.012 56 E CA -0.796 55.579 56.400 -0.042 0.000 0.800 56 E CB 3.705 33.369 29.700 -0.060 0.000 1.276 56 E HN -0.122 8.179 8.360 -0.099 0.000 0.452 57 V N -2.178 117.763 119.914 0.044 0.000 3.048 57 V HA 0.402 4.788 4.120 0.135 -0.185 0.303 57 V C -1.319 174.855 176.094 0.134 0.000 1.214 57 V CA -2.169 60.196 62.300 0.107 0.000 0.984 57 V CB 3.766 35.651 31.823 0.104 0.000 1.054 57 V HN 0.089 8.301 8.190 0.037 0.000 0.430 58 D N 4.346 124.869 120.400 0.205 0.000 2.713 58 D HA 0.108 4.836 4.640 0.146 0.000 0.229 58 D C 0.185 176.626 176.300 0.235 0.000 1.136 58 D CA -0.767 53.358 54.000 0.209 0.000 1.010 58 D CB -1.360 39.584 40.800 0.241 0.000 1.084 58 D HN 0.135 8.545 8.370 0.266 0.120 0.495 59 Q N -0.293 119.609 119.800 0.169 0.000 2.291 59 Q HA 0.045 4.487 4.340 0.169 0.000 0.211 59 Q C -0.511 175.570 176.000 0.136 0.000 0.925 59 Q CA 0.484 56.379 55.803 0.153 0.000 0.949 59 Q CB -0.460 28.354 28.738 0.128 0.000 1.015 59 Q HN -0.458 7.834 8.270 0.138 0.061 0.477 60 S N 0.931 116.713 115.700 0.136 0.000 2.738 60 S HA 0.130 4.656 4.470 0.095 0.000 0.227 60 S C -1.372 173.298 174.600 0.117 0.000 1.311 60 S CA 0.803 59.068 58.200 0.107 0.000 1.249 60 S CB -0.976 62.275 63.200 0.085 0.000 1.030 60 S HN -0.205 8.082 8.310 0.152 0.115 0.512 61 D N 0.060 120.543 120.400 0.138 0.000 2.212 61 D HA 0.106 4.819 4.640 0.121 0.000 0.311 61 D C -0.653 175.716 176.300 0.114 0.000 1.091 61 D CA 0.442 54.529 54.000 0.146 0.000 0.910 61 D CB 1.215 42.157 40.800 0.236 0.000 1.707 61 D HN -0.610 7.767 8.370 0.140 0.077 0.522 62 Q N -1.826 118.034 119.800 0.100 0.000 3.261 62 Q HA -0.194 4.174 4.340 0.046 0.000 0.201 62 Q C -0.799 175.246 176.000 0.075 0.000 1.184 62 Q CA 1.013 56.858 55.803 0.069 0.000 1.233 62 Q CB 0.215 28.994 28.738 0.068 0.000 1.393 62 Q HN 0.049 8.386 8.270 0.111 0.000 0.695 63 S N -1.001 114.750 115.700 0.085 0.000 2.733 63 S HA 0.124 4.620 4.470 0.042 0.000 0.247 63 S C -0.344 174.302 174.600 0.077 0.000 1.043 63 S CA -0.468 57.772 58.200 0.066 0.000 1.066 63 S CB 1.322 64.556 63.200 0.057 0.000 1.045 63 S HN -0.096 8.132 8.310 0.100 0.141 0.586 64 F N 1.261 121.198 119.950 -0.022 0.000 2.694 64 F HA 0.003 4.509 4.527 -0.034 0.000 0.292 64 F C -1.438 174.333 175.800 -0.048 0.000 1.121 64 F CA 0.671 58.648 58.000 -0.037 0.000 1.352 64 F CB 1.734 40.706 39.000 -0.045 0.000 1.107 64 F HN -0.215 8.219 8.300 0.223 0.000 0.597 65 L N -1.132 120.196 121.223 0.174 0.000 2.397 65 L HA 0.159 4.543 4.340 0.073 0.000 0.266 65 L C -1.941 174.945 176.870 0.026 0.000 1.040 65 L CA -0.343 54.558 54.840 0.101 0.000 0.800 65 L CB 2.461 44.604 42.059 0.140 0.000 1.324 65 L HN -0.663 7.677 8.230 0.183 0.000 0.469 66 D N -4.573 115.845 120.400 0.030 0.000 3.145 66 D HA 0.071 4.726 4.640 0.026 0.000 0.345 66 D C -1.055 175.269 176.300 0.040 0.000 1.391 66 D CA 0.134 54.145 54.000 0.019 0.000 0.930 66 D CB 2.817 43.605 40.800 -0.020 0.000 1.451 66 D HN -0.189 8.211 8.370 0.049 0.000 0.555 67 D N -1.665 118.752 120.400 0.028 0.000 2.348 67 D HA -0.198 4.469 4.640 0.045 0.000 0.216 67 D C 1.087 177.411 176.300 0.040 0.000 0.970 67 D CA 2.603 56.624 54.000 0.035 0.000 0.889 67 D CB 0.088 40.901 40.800 0.022 0.000 0.912 67 D HN 0.169 8.548 8.370 0.015 0.000 0.524 68 D N -0.827 119.592 120.400 0.032 0.000 2.121 68 D HA -0.124 4.535 4.640 0.033 0.000 0.209 68 D C 1.981 178.336 176.300 0.092 0.000 0.981 68 D CA 3.309 57.331 54.000 0.036 0.000 0.875 68 D CB -0.220 40.580 40.800 -0.000 0.000 1.016 68 D HN 0.020 8.335 8.370 0.018 0.065 0.452 69 Q N -1.315 118.548 119.800 0.106 0.000 2.061 69 Q HA -0.261 4.311 4.340 0.386 0.000 0.204 69 Q C 2.568 178.806 176.000 0.397 0.000 0.984 69 Q CA 2.714 58.695 55.803 0.297 0.000 0.846 69 Q CB -0.654 28.132 28.738 0.079 0.000 0.902 69 Q HN 0.148 8.444 8.270 0.043 0.000 0.421 70 I N -0.819 119.882 120.570 0.218 0.000 2.236 70 I HA -0.561 3.712 4.170 0.172 0.000 0.249 70 I C 1.555 177.725 176.117 0.088 0.000 1.102 70 I CA 3.846 65.235 61.300 0.149 0.000 1.365 70 I CB -0.246 37.812 38.000 0.097 0.000 1.051 70 I HN -0.231 8.075 8.210 0.157 -0.002 0.420 71 E N -1.370 118.878 120.200 0.080 0.000 2.058 71 E HA -0.308 4.053 4.350 0.019 0.000 0.194 71 E C 1.379 177.975 176.600 -0.006 0.000 0.997 71 E CA 2.647 59.068 56.400 0.035 0.000 0.801 71 E CB -0.330 29.393 29.700 0.039 0.000 0.746 71 E HN -0.312 7.973 8.360 0.097 0.133 0.450 72 K N -4.143 116.261 120.400 0.007 0.000 2.211 72 K HA -0.180 4.068 4.320 -0.119 0.000 0.204 72 K C 0.183 176.571 176.600 -0.352 0.000 1.047 72 K CA 0.756 56.938 56.287 -0.176 0.000 0.935 72 K CB 0.534 32.910 32.500 -0.207 0.000 0.728 72 K HN -0.210 8.026 8.250 0.117 0.084 0.452 73 G N -5.523 103.121 108.800 -0.259 0.000 2.175 73 G HA2 -0.338 3.619 3.960 -0.095 0.000 0.182 73 G HA3 -0.338 3.479 3.960 -0.240 0.000 0.182 73 G C -0.362 174.402 174.900 -0.226 0.000 1.003 73 G CA -0.344 44.628 45.100 -0.214 0.000 0.666 73 G HN -0.803 7.267 8.290 -0.098 0.162 0.506 74 F N -0.440 119.520 119.950 0.016 0.000 2.553 74 F HA 0.093 4.878 4.527 0.021 -0.245 0.292 74 F C 0.793 176.610 175.800 0.028 0.000 1.267 74 F CA 2.263 60.276 58.000 0.021 0.000 1.323 74 F CB 0.538 39.550 39.000 0.020 0.000 1.266 74 F HN -0.776 7.320 8.300 -0.339 0.000 0.537 75 V N -2.151 117.929 119.914 0.276 0.000 4.318 75 V HA 0.036 4.243 4.120 0.146 0.000 0.237 75 V C -2.044 174.113 176.094 0.105 0.000 1.111 75 V CA -0.247 62.144 62.300 0.152 0.000 1.203 75 V CB 0.966 32.854 31.823 0.108 0.000 0.787 75 V HN 0.191 8.596 8.190 0.357 0.000 0.476 76 L N 9.662 130.930 121.223 0.075 0.000 2.737 76 L HA -0.150 4.353 4.340 -0.003 -0.165 0.275 76 L C 1.423 178.274 176.870 -0.032 0.000 1.179 76 L CA 1.104 55.946 54.840 0.003 0.000 0.970 76 L CB -1.317 40.727 42.059 -0.025 0.000 1.268 76 L HN 0.717 9.004 8.230 0.096 0.000 0.485 77 T N 6.957 121.498 114.554 -0.022 0.000 2.708 77 T HA -0.279 4.069 4.350 -0.004 0.000 0.266 77 T C 1.800 176.427 174.700 -0.122 0.000 1.037 77 T CA 3.736 65.818 62.100 -0.030 0.000 1.146 77 T CB -0.331 68.540 68.868 0.004 0.000 0.865 77 T HN 0.436 8.674 8.240 -0.003 0.000 0.435 78 C N -0.626 118.583 119.300 -0.153 0.000 2.413 78 C HA -0.075 4.246 4.460 -0.232 0.000 0.292 78 C C 0.419 174.999 174.990 -0.683 0.000 1.435 78 C CA 1.548 60.401 59.018 -0.276 0.000 1.791 78 C CB -0.743 26.900 27.740 -0.161 0.000 1.784 78 C HN -0.418 7.758 8.230 -0.089 0.000 0.548 79 V N 0.380 119.883 119.914 -0.685 0.000 3.098 79 V HA 0.096 2.440 4.120 -2.959 0.000 0.416 79 V C -2.422 173.434 176.094 -0.397 0.000 1.449 79 V CA -0.935 60.659 62.300 -1.177 0.000 1.486 79 V CB 0.162 31.665 31.823 -0.533 0.000 1.277 79 V HN -0.665 7.115 8.190 -0.366 0.191 0.623 80 A N -1.104 121.658 122.820 -0.097 0.000 2.386 80 A HA 0.471 4.892 4.320 0.169 0.000 0.311 80 A C -2.120 175.477 177.584 0.022 0.000 1.068 80 A CA -1.926 50.166 52.037 0.091 0.000 0.743 80 A CB 2.896 21.938 19.000 0.070 0.000 1.258 80 A HN -0.716 7.335 8.150 -0.165 0.000 0.429 81 Y N 0.536 120.981 120.300 0.242 0.000 2.534 81 Y HA 0.338 4.948 4.550 0.100 0.000 0.329 81 Y C -1.499 174.477 175.900 0.126 0.000 1.154 81 Y CA -2.632 55.540 58.100 0.120 0.000 1.192 81 Y CB 2.159 40.635 38.460 0.027 0.000 1.275 81 Y HN -0.464 8.021 8.280 0.342 0.000 0.491 82 P HA 0.389 5.032 4.420 0.194 -0.106 0.297 82 P C -1.066 176.457 177.300 0.373 0.000 1.342 82 P CA -0.832 62.444 63.100 0.294 0.000 0.801 82 P CB 0.702 32.611 31.700 0.347 0.000 0.920 83 R N 1.874 122.480 120.500 0.176 0.000 2.335 83 R HA 0.091 4.619 4.340 0.313 0.000 0.223 83 R C -0.577 175.534 176.300 -0.315 0.000 0.940 83 R CA -0.580 55.599 56.100 0.131 0.000 1.086 83 R CB 0.455 30.787 30.300 0.054 0.000 1.073 83 R HN 0.117 8.407 8.270 0.105 0.043 0.504 84 S N -4.205 110.964 115.700 -0.885 0.000 2.735 84 S HA -0.093 1.342 4.470 -5.058 0.000 0.276 84 S C -2.367 171.745 174.600 -0.815 0.000 0.957 84 S CA -0.647 56.364 58.200 -1.982 0.000 0.933 84 S CB 2.049 64.733 63.200 -0.860 0.000 1.182 84 S HN -0.692 7.372 8.310 -0.223 0.112 0.459 85 D N -1.351 118.742 120.400 -0.511 0.000 2.629 85 D HA -0.216 4.577 4.640 0.063 -0.116 0.228 85 D C -0.252 175.995 176.300 -0.088 0.000 1.127 85 D CA 1.275 55.224 54.000 -0.084 0.000 0.855 85 D CB -0.253 40.532 40.800 -0.025 0.000 1.180 85 D HN 0.155 8.148 8.370 -0.628 0.000 0.484 86 C N -2.877 116.413 119.300 -0.018 0.000 3.230 86 C HA 0.656 5.134 4.460 -0.033 -0.038 0.376 86 C C -1.950 173.044 174.990 0.005 0.000 1.956 86 C CA -1.987 57.020 59.018 -0.019 0.000 1.141 86 C CB 4.006 31.733 27.740 -0.020 0.000 2.302 86 C HN 0.222 8.466 8.230 0.023 0.000 0.422 87 K N 0.439 120.841 120.400 0.004 0.000 2.761 87 K HA 0.280 4.831 4.320 0.018 -0.220 0.257 87 K C -2.337 174.268 176.600 0.009 0.000 1.053 87 K CA -0.197 56.095 56.287 0.009 0.000 1.035 87 K CB 2.163 34.664 32.500 0.002 0.000 1.267 87 K HN 0.007 8.255 8.250 -0.004 0.000 0.505 88 I N 6.685 127.267 120.570 0.022 0.000 2.363 88 I HA -0.073 4.107 4.170 0.017 0.000 0.292 88 I C -1.624 174.507 176.117 0.024 0.000 1.075 88 I CA -0.323 60.992 61.300 0.025 0.000 1.333 88 I CB 0.407 38.432 38.000 0.040 0.000 1.415 88 I HN 0.390 8.618 8.210 0.029 0.000 0.502 89 L N 10.109 131.341 121.223 0.015 0.000 2.536 89 L HA 0.043 4.393 4.340 0.018 0.000 0.282 89 L C -0.619 176.277 176.870 0.043 0.000 1.147 89 L CA -0.404 54.447 54.840 0.019 0.000 0.936 89 L CB -0.099 41.961 42.059 0.001 0.000 1.279 89 L HN -0.195 7.920 8.230 0.001 0.116 0.461 90 T N 3.854 118.433 114.554 0.042 0.000 2.856 90 T HA -0.162 4.225 4.350 0.061 0.000 0.306 90 T C 0.197 174.931 174.700 0.057 0.000 1.062 90 T CA 0.351 62.482 62.100 0.051 0.000 1.083 90 T CB 0.898 69.790 68.868 0.040 0.000 0.984 90 T HN -0.322 7.939 8.240 0.034 0.000 0.542 91 N N 1.334 120.072 118.700 0.064 0.000 2.422 91 N HA -0.259 4.517 4.740 0.059 0.000 0.289 91 N C -1.389 174.182 175.510 0.102 0.000 1.385 91 N CA 1.663 54.752 53.050 0.065 0.000 0.639 91 N CB -0.812 37.699 38.487 0.041 0.000 0.914 91 N HN 0.178 8.595 8.380 0.062 0.000 0.516 92 Q N 0.605 120.502 119.800 0.161 0.000 2.458 92 Q HA 0.187 4.646 4.340 0.199 0.000 0.332 92 Q C -1.081 175.139 176.000 0.367 0.000 0.825 92 Q CA -0.776 55.185 55.803 0.263 0.000 1.076 92 Q CB 0.615 29.567 28.738 0.357 0.000 1.394 92 Q HN 0.298 8.659 8.270 0.151 0.000 0.393 93 E N 0.916 121.257 120.200 0.234 0.000 2.351 93 E HA -0.084 4.604 4.350 0.564 0.000 0.236 93 E C -0.655 175.987 176.600 0.070 0.000 1.341 93 E CA 0.032 56.567 56.400 0.226 0.000 1.579 93 E CB -1.659 28.015 29.700 -0.044 0.000 1.393 93 E HN 0.269 8.711 8.360 0.137 0.000 0.438 94 E N -2.408 118.023 120.200 0.385 0.000 2.661 94 E HA 0.053 4.478 4.350 0.126 0.000 0.202 94 E C 0.720 177.598 176.600 0.462 0.000 0.911 94 E CA 0.835 57.409 56.400 0.290 0.000 1.581 94 E CB 1.489 31.264 29.700 0.125 0.000 1.667 94 E HN -0.303 8.246 8.360 0.490 0.105 0.911 95 E N 0.133 120.590 120.200 0.430 0.000 2.481 95 E HA -0.152 4.343 4.350 0.242 0.000 0.195 95 E C 0.306 177.197 176.600 0.484 0.000 1.047 95 E CA 1.349 57.954 56.400 0.342 0.000 0.867 95 E CB 0.169 29.971 29.700 0.170 0.000 0.858 95 E HN 0.190 8.804 8.360 0.424 0.000 0.513 96 L N -1.345 120.140 121.223 0.436 0.000 2.700 96 L HA 0.173 4.554 4.340 0.068 0.000 0.234 96 L C -1.272 175.007 176.870 -0.986 0.000 1.156 96 L CA -0.430 54.194 54.840 -0.360 0.000 0.946 96 L CB 0.440 41.759 42.059 -1.232 0.000 1.216 96 L HN -0.358 8.164 8.230 0.602 0.069 0.493 97 Y N 0.000 120.353 120.300 0.088 0.000 2.660 97 Y HA 0.000 4.567 4.550 0.028 0.000 0.201 97 Y CA 0.000 58.128 58.100 0.047 0.000 1.940 97 Y CB 0.000 38.480 38.460 0.033 0.000 1.050 97 Y HN 0.000 8.378 8.280 0.304 0.084 0.758