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 1iyr_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGISRETSSD VALASHILTA LREKQAPELS LSSQDLELVT KEDPKALAVA DATA SEQUENCE LNWDIKKTET VQEACERELA LRLQQTQSLH SLR 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 5 T HA 0.000 4.354 4.350 0.007 0.000 0.228 5 T C 0.000 174.710 174.700 0.017 0.000 1.109 5 T CA 0.000 62.105 62.100 0.008 0.000 1.349 5 T CB 0.000 68.869 68.868 0.002 0.000 0.612 6 G N 2.743 111.556 108.800 0.021 0.000 2.199 6 G HA2 -0.293 3.684 3.960 0.028 0.000 0.254 6 G HA3 -0.293 3.686 3.960 0.032 0.000 0.254 6 G C -1.645 173.288 174.900 0.055 0.000 0.982 6 G CA 0.357 45.476 45.100 0.033 0.000 0.632 6 G HN 0.121 8.421 8.290 0.016 0.000 0.529 7 I N -5.745 114.854 120.570 0.048 0.000 3.074 7 I HA 0.340 4.590 4.170 0.134 0.000 0.310 7 I C -2.009 174.108 176.117 0.000 0.000 1.153 7 I CA -2.442 58.899 61.300 0.069 0.000 0.993 7 I CB 2.753 40.799 38.000 0.078 0.000 1.237 7 I HN -0.814 7.323 8.210 0.027 0.089 0.443 8 S N 0.859 116.534 115.700 -0.041 0.000 2.585 8 S HA 0.070 4.521 4.470 -0.032 0.000 0.277 8 S C -0.216 174.301 174.600 -0.138 0.000 1.241 8 S CA -0.218 57.942 58.200 -0.068 0.000 1.041 8 S CB 1.256 64.440 63.200 -0.028 0.000 0.987 8 S HN 0.061 8.360 8.310 -0.019 0.000 0.512 9 R N 2.202 122.652 120.500 -0.083 0.000 2.797 9 R HA 0.082 4.357 4.340 -0.109 0.000 0.251 9 R C 0.185 176.447 176.300 -0.064 0.000 1.107 9 R CA -0.971 55.081 56.100 -0.080 0.000 1.084 9 R CB 1.105 31.375 30.300 -0.050 0.000 1.205 9 R HN 0.238 8.476 8.270 -0.054 0.000 0.515 10 E N -0.401 119.767 120.200 -0.053 0.000 2.504 10 E HA -0.217 4.109 4.350 -0.040 0.000 0.266 10 E C -0.485 176.100 176.600 -0.026 0.000 1.239 10 E CA 0.495 56.873 56.400 -0.037 0.000 1.064 10 E CB 0.561 30.244 29.700 -0.028 0.000 0.996 10 E HN 0.251 8.579 8.360 -0.054 0.000 0.479 11 T N 2.407 116.951 114.554 -0.018 0.000 2.571 11 T HA -0.245 4.098 4.350 -0.011 0.000 0.239 11 T C -0.483 174.210 174.700 -0.012 0.000 1.092 11 T CA 1.695 63.788 62.100 -0.012 0.000 1.546 11 T CB -0.427 68.436 68.868 -0.008 0.000 1.090 11 T HN 0.140 8.370 8.240 -0.017 0.000 0.510 12 S N 3.692 119.385 115.700 -0.012 0.000 2.751 12 S HA 0.269 4.733 4.470 -0.010 0.000 0.310 12 S C -0.128 174.468 174.600 -0.008 0.000 1.128 12 S CA -1.565 56.629 58.200 -0.011 0.000 0.931 12 S CB 1.547 64.739 63.200 -0.013 0.000 1.177 12 S HN -0.253 8.049 8.310 -0.013 0.000 0.530 13 S N 1.316 117.012 115.700 -0.007 0.000 2.614 13 S HA -0.133 4.335 4.470 -0.004 0.000 0.251 13 S C -0.966 173.631 174.600 -0.005 0.000 1.388 13 S CA 0.731 58.928 58.200 -0.005 0.000 0.973 13 S CB 0.276 63.474 63.200 -0.005 0.000 0.926 13 S HN -0.106 8.200 8.310 -0.007 0.000 0.580 14 D N 1.217 121.615 120.400 -0.004 0.000 2.659 14 D HA -0.220 4.418 4.640 -0.003 0.000 0.264 14 D C -0.559 175.739 176.300 -0.003 0.000 1.329 14 D CA 0.722 54.721 54.000 -0.003 0.000 0.963 14 D CB -0.192 40.606 40.800 -0.003 0.000 1.136 14 D HN 0.010 8.378 8.370 -0.003 0.000 0.554 15 V N 4.490 124.403 119.914 -0.002 0.000 2.334 15 V HA 0.049 4.168 4.120 -0.002 0.000 0.267 15 V C -0.439 175.656 176.094 0.001 0.000 1.040 15 V CA -1.683 60.616 62.300 -0.001 0.000 0.866 15 V CB 0.393 32.215 31.823 -0.003 0.000 1.019 15 V HN -0.482 7.707 8.190 -0.002 0.000 0.468 16 A N 8.298 131.119 122.820 0.001 0.000 2.526 16 A HA -0.127 4.193 4.320 0.000 0.000 0.287 16 A C -0.340 177.247 177.584 0.005 0.000 1.232 16 A CA -0.024 52.014 52.037 0.002 0.000 0.900 16 A CB -0.426 18.574 19.000 0.001 0.000 1.077 16 A HN 0.385 8.535 8.150 0.000 0.000 0.535 17 L N 1.456 122.682 121.223 0.006 0.000 3.732 17 L HA -0.398 3.951 4.340 0.015 0.000 0.403 17 L C -0.250 176.631 176.870 0.019 0.000 0.868 17 L CA 0.290 55.136 54.840 0.011 0.000 0.876 17 L CB -0.821 41.241 42.059 0.004 0.000 1.435 17 L HN -0.264 7.968 8.230 0.003 0.000 0.688 18 A N 2.499 125.338 122.820 0.031 0.000 2.386 18 A HA -0.064 4.275 4.320 0.033 0.000 0.246 18 A C 1.424 179.044 177.584 0.060 0.000 1.089 18 A CA -0.438 51.626 52.037 0.045 0.000 0.790 18 A CB 1.001 20.035 19.000 0.055 0.000 1.042 18 A HN -0.185 7.983 8.150 0.029 0.000 0.497 19 S N 1.886 117.621 115.700 0.059 0.000 2.400 19 S HA -0.455 4.031 4.470 0.026 0.000 0.232 19 S C 1.437 176.070 174.600 0.055 0.000 1.025 19 S CA 3.563 61.790 58.200 0.044 0.000 0.993 19 S CB -0.253 62.967 63.200 0.032 0.000 0.808 19 S HN 0.580 8.923 8.310 0.055 0.000 0.478 20 H N 2.831 121.907 119.070 0.009 0.000 2.426 20 H HA -0.187 4.378 4.556 0.015 0.000 0.298 20 H C 2.218 177.555 175.328 0.015 0.000 1.107 20 H CA 3.624 59.680 56.048 0.012 0.000 1.298 20 H CB -0.010 29.758 29.762 0.010 0.000 1.377 20 H HN 0.021 8.397 8.280 0.202 0.025 0.519 21 I N -2.304 118.343 120.570 0.128 0.000 2.584 21 I HA -0.309 3.918 4.170 0.095 0.000 0.255 21 I C 1.430 177.570 176.117 0.037 0.000 1.145 21 I CA 2.911 64.258 61.300 0.078 0.000 1.462 21 I CB 0.061 38.094 38.000 0.056 0.000 1.102 21 I HN -0.235 7.907 8.210 0.127 0.144 0.433 22 L N -1.319 119.918 121.223 0.023 0.000 2.240 22 L HA -0.290 4.046 4.340 -0.006 0.000 0.211 22 L C 2.193 179.069 176.870 0.009 0.000 1.106 22 L CA 3.111 57.953 54.840 0.004 0.000 0.793 22 L CB -0.964 41.093 42.059 -0.004 0.000 0.927 22 L HN -0.622 7.523 8.230 0.033 0.105 0.446 23 T N 0.425 114.974 114.554 -0.008 0.000 2.701 23 T HA -0.327 4.024 4.350 0.001 0.000 0.263 23 T C 1.578 176.285 174.700 0.012 0.000 1.040 23 T CA 3.703 65.790 62.100 -0.022 0.000 1.147 23 T CB -1.115 67.686 68.868 -0.112 0.000 0.865 23 T HN 0.511 8.619 8.240 -0.016 0.122 0.426 24 A N 0.400 123.223 122.820 0.006 0.000 1.968 24 A HA -0.148 4.195 4.320 0.037 0.000 0.217 24 A C 2.086 179.731 177.584 0.100 0.000 1.169 24 A CA 2.401 54.464 52.037 0.043 0.000 0.638 24 A CB -0.804 18.220 19.000 0.040 0.000 0.812 24 A HN -0.653 7.488 8.150 -0.015 0.000 0.446 25 L N -2.197 119.076 121.223 0.083 0.000 2.027 25 L HA -0.326 4.080 4.340 0.111 0.000 0.206 25 L C 1.148 178.134 176.870 0.192 0.000 1.074 25 L CA 2.367 57.260 54.840 0.089 0.000 0.745 25 L CB -0.201 41.857 42.059 -0.002 0.000 0.898 25 L HN -0.576 7.584 8.230 0.051 0.101 0.433 26 R N -3.747 116.855 120.500 0.170 0.000 2.193 26 R HA -0.310 4.209 4.340 0.221 -0.047 0.229 26 R C 1.390 178.056 176.300 0.610 0.000 1.110 26 R CA 2.382 58.676 56.100 0.325 0.000 0.988 26 R CB 0.386 30.794 30.300 0.179 0.000 0.871 26 R HN -0.055 8.152 8.270 0.096 0.120 0.458 27 E N -2.318 118.095 120.200 0.355 0.000 3.275 27 E HA 0.068 4.474 4.350 0.094 0.000 0.182 27 E C -1.159 175.513 176.600 0.120 0.000 1.217 27 E CA 1.250 57.753 56.400 0.171 0.000 1.276 27 E CB 1.424 31.163 29.700 0.064 0.000 1.980 27 E HN -0.594 7.738 8.360 0.254 0.180 0.516 28 K N -1.324 119.132 120.400 0.093 0.000 3.309 28 K HA 0.233 4.600 4.320 0.078 0.000 0.187 28 K C -1.478 175.167 176.600 0.075 0.000 1.085 28 K CA -1.459 54.868 56.287 0.068 0.000 0.867 28 K CB -0.200 32.311 32.500 0.019 0.000 0.846 28 K HN 0.030 8.328 8.250 0.081 0.000 0.522 29 Q N 0.894 120.756 119.800 0.104 0.000 2.279 29 Q HA -0.014 4.364 4.340 0.064 0.000 0.256 29 Q C -1.050 174.994 176.000 0.073 0.000 0.937 29 Q CA -0.526 55.324 55.803 0.078 0.000 0.933 29 Q CB 1.556 30.338 28.738 0.074 0.000 1.189 29 Q HN 0.014 8.348 8.270 0.151 0.026 0.417 30 A N 7.251 130.103 122.820 0.054 0.000 2.527 30 A HA 0.374 4.725 4.320 0.052 0.000 0.313 30 A C -2.427 175.181 177.584 0.039 0.000 1.410 30 A CA -2.749 49.315 52.037 0.046 0.000 1.060 30 A CB -0.434 18.587 19.000 0.035 0.000 1.137 30 A HN 0.337 8.517 8.150 0.049 0.000 0.542 31 P HA 0.147 4.583 4.420 0.027 0.000 0.236 31 P C -1.586 175.729 177.300 0.026 0.000 1.709 31 P CA -0.435 62.684 63.100 0.031 0.000 0.942 31 P CB -0.358 31.360 31.700 0.031 0.000 1.615 32 E N -2.879 117.336 120.200 0.026 0.000 2.329 32 E HA -0.031 4.603 4.350 0.020 -0.272 0.189 32 E C 0.389 176.999 176.600 0.017 0.000 0.997 32 E CA 1.462 57.875 56.400 0.021 0.000 1.062 32 E CB 0.232 29.945 29.700 0.022 0.000 1.260 32 E HN -0.380 7.881 8.360 0.027 0.115 0.490 33 L N -7.106 114.127 121.223 0.017 0.000 2.803 33 L HA 0.383 4.730 4.340 0.012 0.000 0.246 33 L C 0.897 177.776 176.870 0.015 0.000 1.100 33 L CA 0.516 55.364 54.840 0.014 0.000 0.919 33 L CB -0.127 41.939 42.059 0.012 0.000 1.285 33 L HN -0.367 7.875 8.230 0.019 0.000 0.522 34 S N 0.426 116.138 115.700 0.019 0.000 2.419 34 S HA -0.171 4.311 4.470 0.019 0.000 0.233 34 S C 0.137 174.749 174.600 0.021 0.000 1.016 34 S CA 2.425 60.638 58.200 0.021 0.000 0.974 34 S CB 0.141 63.357 63.200 0.027 0.000 0.786 34 S HN -0.132 8.190 8.310 0.021 0.000 0.492 35 L N -3.720 117.515 121.223 0.020 0.000 2.492 35 L HA 0.407 4.758 4.340 0.019 0.000 0.263 35 L C -0.907 175.971 176.870 0.013 0.000 1.062 35 L CA -1.356 53.495 54.840 0.018 0.000 0.817 35 L CB 0.300 42.371 42.059 0.019 0.000 1.441 35 L HN -0.752 7.470 8.230 0.020 0.021 0.493 36 S N -2.976 112.730 115.700 0.010 0.000 2.618 36 S HA 0.206 4.681 4.470 0.007 0.000 0.284 36 S C 1.358 175.962 174.600 0.007 0.000 1.102 36 S CA -1.877 56.328 58.200 0.008 0.000 0.984 36 S CB 1.108 64.311 63.200 0.006 0.000 1.280 36 S HN -0.202 8.115 8.310 0.011 0.000 0.525 37 S N 1.979 117.682 115.700 0.005 0.000 2.355 37 S HA -0.183 4.289 4.470 0.004 0.000 0.222 37 S C 1.812 176.414 174.600 0.003 0.000 1.031 37 S CA 3.667 61.870 58.200 0.004 0.000 0.993 37 S CB -0.124 63.078 63.200 0.003 0.000 0.859 37 S HN 0.440 8.752 8.310 0.004 0.000 0.453 38 Q N 0.603 120.404 119.800 0.003 0.000 2.187 38 Q HA -0.085 4.256 4.340 0.001 0.000 0.199 38 Q C 1.948 177.950 176.000 0.003 0.000 0.957 38 Q CA 3.294 59.098 55.803 0.002 0.000 0.857 38 Q CB -0.419 28.320 28.738 0.001 0.000 0.929 38 Q HN 0.287 8.559 8.270 0.003 0.000 0.453 39 D N 0.579 120.982 120.400 0.005 0.000 2.097 39 D HA -0.195 4.449 4.640 0.006 0.000 0.197 39 D C 2.146 178.450 176.300 0.006 0.000 0.984 39 D CA 3.407 57.412 54.000 0.007 0.000 0.826 39 D CB -0.574 40.233 40.800 0.012 0.000 0.973 39 D HN 0.115 8.488 8.370 0.005 0.000 0.460 40 L N -1.492 119.735 121.223 0.007 0.000 2.156 40 L HA -0.282 4.062 4.340 0.007 0.000 0.208 40 L C 1.954 178.826 176.870 0.003 0.000 1.095 40 L CA 2.671 57.515 54.840 0.006 0.000 0.770 40 L CB 0.016 42.080 42.059 0.008 0.000 0.914 40 L HN -0.548 7.687 8.230 0.008 0.000 0.439 41 E N 0.239 120.440 120.200 0.002 0.000 2.015 41 E HA -0.358 3.992 4.350 -0.000 0.000 0.191 41 E C 2.392 178.991 176.600 -0.003 0.000 0.991 41 E CA 3.361 59.761 56.400 -0.000 0.000 0.802 41 E CB -0.069 29.631 29.700 0.000 0.000 0.759 41 E HN -0.515 7.743 8.360 0.003 0.104 0.447 42 L N -1.676 119.546 121.223 -0.003 0.000 2.127 42 L HA -0.336 4.000 4.340 -0.006 0.000 0.211 42 L C 1.597 178.462 176.870 -0.009 0.000 1.089 42 L CA 3.385 58.222 54.840 -0.005 0.000 0.757 42 L CB -0.008 42.049 42.059 -0.004 0.000 0.899 42 L HN 0.297 8.406 8.230 -0.001 0.120 0.434 43 V N -3.380 116.530 119.914 -0.007 0.000 2.548 43 V HA -0.338 3.771 4.120 -0.018 0.000 0.249 43 V C 2.447 178.532 176.094 -0.014 0.000 1.055 43 V CA 3.743 66.036 62.300 -0.013 0.000 1.065 43 V CB -0.053 31.765 31.823 -0.008 0.000 0.681 43 V HN -0.528 7.640 8.190 -0.004 0.020 0.462 44 T N 1.025 115.574 114.554 -0.009 0.000 2.962 44 T HA -0.249 4.096 4.350 -0.009 0.000 0.270 44 T C 0.481 175.175 174.700 -0.011 0.000 1.088 44 T CA 3.437 65.532 62.100 -0.008 0.000 1.127 44 T CB -0.019 68.847 68.868 -0.003 0.000 0.883 44 T HN -0.212 7.815 8.240 -0.006 0.210 0.493 45 K N -1.969 118.424 120.400 -0.011 0.000 2.367 45 K HA 0.016 4.329 4.320 -0.011 0.000 0.194 45 K C -0.789 175.801 176.600 -0.017 0.000 1.027 45 K CA 0.044 56.323 56.287 -0.012 0.000 1.075 45 K CB 0.679 33.173 32.500 -0.010 0.000 0.845 45 K HN -0.566 7.519 8.250 -0.010 0.159 0.529 46 E N 0.301 120.488 120.200 -0.022 0.000 2.490 46 E HA 0.064 4.396 4.350 -0.029 0.000 0.232 46 E C -1.171 175.406 176.600 -0.039 0.000 1.091 46 E CA -1.501 54.881 56.400 -0.030 0.000 1.050 46 E CB -0.108 29.573 29.700 -0.032 0.000 1.342 46 E HN -0.574 7.547 8.360 -0.020 0.227 0.454 47 D N 4.005 124.384 120.400 -0.035 0.000 2.346 47 D HA -0.022 4.597 4.640 -0.035 0.000 0.236 47 D C 0.379 176.645 176.300 -0.056 0.000 1.259 47 D CA 0.187 54.164 54.000 -0.038 0.000 0.898 47 D CB 0.249 41.032 40.800 -0.028 0.000 1.178 47 D HN -0.743 7.568 8.370 -0.029 0.042 0.457 48 P HA -0.313 4.033 4.420 -0.124 0.000 0.218 48 P C 1.547 178.793 177.300 -0.089 0.000 1.152 48 P CA 2.482 65.529 63.100 -0.088 0.000 0.857 48 P CB 0.056 31.718 31.700 -0.064 0.000 0.787 49 K N -1.142 119.221 120.400 -0.062 0.000 2.052 49 K HA -0.340 3.949 4.320 -0.052 0.000 0.215 49 K C 1.835 178.395 176.600 -0.066 0.000 1.053 49 K CA 3.476 59.731 56.287 -0.054 0.000 0.934 49 K CB -0.453 32.024 32.500 -0.038 0.000 0.717 49 K HN 0.041 8.237 8.250 -0.050 0.024 0.450 50 A N -1.926 120.854 122.820 -0.067 0.000 1.871 50 A HA 0.018 4.299 4.320 -0.065 0.000 0.211 50 A C 1.970 179.493 177.584 -0.101 0.000 1.207 50 A CA 2.293 54.288 52.037 -0.070 0.000 0.620 50 A CB -0.358 18.611 19.000 -0.052 0.000 0.860 50 A HN -0.583 7.531 8.150 -0.061 0.000 0.450 51 L N -0.838 120.319 121.223 -0.110 0.000 2.081 51 L HA -0.371 3.890 4.340 -0.132 0.000 0.212 51 L C 1.889 178.608 176.870 -0.252 0.000 1.080 51 L CA 3.314 58.063 54.840 -0.152 0.000 0.754 51 L CB -0.197 41.781 42.059 -0.135 0.000 0.893 51 L HN -0.333 7.843 8.230 -0.090 0.000 0.433 52 A N -1.477 121.195 122.820 -0.246 0.000 1.873 52 A HA -0.266 3.730 4.320 -0.539 0.000 0.215 52 A C 1.815 179.219 177.584 -0.301 0.000 1.186 52 A CA 3.158 54.992 52.037 -0.339 0.000 0.616 52 A CB -0.944 17.925 19.000 -0.219 0.000 0.823 52 A HN 0.386 8.273 8.150 -0.177 0.156 0.442 53 V N -1.495 118.311 119.914 -0.179 0.000 2.453 53 V HA -0.472 3.584 4.120 -0.108 0.000 0.252 53 V C 2.401 178.416 176.094 -0.132 0.000 1.068 53 V CA 3.121 65.346 62.300 -0.125 0.000 1.070 53 V CB -1.232 30.543 31.823 -0.080 0.000 0.664 53 V HN -0.762 7.263 8.190 -0.149 0.076 0.461 54 A N -1.461 121.263 122.820 -0.161 0.000 1.970 54 A HA -0.064 4.209 4.320 -0.078 0.000 0.216 54 A C 0.251 177.733 177.584 -0.171 0.000 1.170 54 A CA 2.513 54.473 52.037 -0.129 0.000 0.645 54 A CB 0.151 19.085 19.000 -0.109 0.000 0.816 54 A HN -0.552 7.370 8.150 -0.180 0.120 0.447 55 L N -8.339 112.637 121.223 -0.411 0.000 3.108 55 L HA 0.237 4.485 4.340 -0.154 0.000 0.251 55 L C -0.832 175.428 176.870 -1.015 0.000 1.315 55 L CA -1.949 52.427 54.840 -0.773 0.000 1.048 55 L CB -1.338 39.703 42.059 -1.697 0.000 1.432 55 L HN -0.781 7.033 8.230 -0.452 0.145 0.543 56 N N 2.953 121.479 118.700 -0.291 0.000 2.189 56 N HA -0.324 4.391 4.740 -0.154 -0.068 0.284 56 N C -1.208 174.413 175.510 0.185 0.000 1.362 56 N CA 1.944 54.940 53.050 -0.089 0.000 1.051 56 N CB -0.304 38.191 38.487 0.013 0.000 1.477 56 N HN -0.734 7.465 8.380 -0.182 0.072 0.484 57 W N 2.287 123.585 121.300 -0.003 0.000 3.505 57 W HA 0.148 4.806 4.660 -0.003 0.000 0.338 57 W C -1.430 175.088 176.519 -0.002 0.000 1.159 57 W CA -2.326 55.017 57.345 -0.003 0.000 0.981 57 W CB 0.446 29.904 29.460 -0.003 0.000 1.575 57 W HN -0.926 7.158 8.180 -0.164 -0.002 0.608 58 D N -0.113 120.456 120.400 0.282 0.000 2.389 58 D HA 0.014 4.717 4.640 0.105 0.000 0.247 58 D C 1.744 178.120 176.300 0.126 0.000 1.128 58 D CA -0.347 53.743 54.000 0.149 0.000 0.884 58 D CB 1.011 41.881 40.800 0.117 0.000 1.194 58 D HN -0.096 8.471 8.370 0.329 0.000 0.441 59 I N 2.513 123.118 120.570 0.058 0.000 2.208 59 I HA -0.352 3.814 4.170 -0.007 0.000 0.245 59 I C 1.416 177.561 176.117 0.048 0.000 1.097 59 I CA 3.300 64.615 61.300 0.025 0.000 1.363 59 I CB -0.439 37.564 38.000 0.004 0.000 1.051 59 I HN 0.281 8.519 8.210 0.047 0.000 0.413 60 K N -1.244 119.191 120.400 0.058 0.000 2.147 60 K HA -0.314 4.033 4.320 0.045 0.000 0.205 60 K C 1.935 178.590 176.600 0.092 0.000 1.049 60 K CA 2.916 59.238 56.287 0.059 0.000 0.936 60 K CB -1.051 31.477 32.500 0.047 0.000 0.722 60 K HN 0.251 8.529 8.250 0.055 0.005 0.446 61 K N -0.093 120.392 120.400 0.141 0.000 2.076 61 K HA -0.159 4.248 4.320 0.145 0.000 0.204 61 K C 2.208 179.021 176.600 0.354 0.000 1.051 61 K CA 2.708 59.123 56.287 0.212 0.000 0.949 61 K CB -0.142 32.499 32.500 0.234 0.000 0.726 61 K HN -0.647 7.543 8.250 0.137 0.143 0.443 62 T N -1.335 113.420 114.554 0.336 0.000 2.867 62 T HA -0.248 4.335 4.350 0.388 0.000 0.268 62 T C 2.050 176.800 174.700 0.084 0.000 1.057 62 T CA 4.517 66.709 62.100 0.153 0.000 1.136 62 T CB -0.616 68.101 68.868 -0.252 0.000 0.874 62 T HN 0.474 8.747 8.240 0.244 0.113 0.466 63 E N 2.032 122.273 120.200 0.068 0.000 2.107 63 E HA -0.345 4.015 4.350 0.017 0.000 0.191 63 E C 1.992 178.633 176.600 0.068 0.000 0.982 63 E CA 3.201 59.627 56.400 0.043 0.000 0.809 63 E CB -0.270 29.447 29.700 0.029 0.000 0.756 63 E HN 0.282 8.568 8.360 0.077 0.120 0.459 64 T N 2.994 117.605 114.554 0.095 0.000 2.699 64 T HA -0.325 4.241 4.350 0.059 -0.180 0.268 64 T C 2.036 176.792 174.700 0.094 0.000 1.036 64 T CA 5.165 67.315 62.100 0.084 0.000 1.147 64 T CB -0.180 68.738 68.868 0.083 0.000 0.862 64 T HN -0.321 7.897 8.240 0.112 0.089 0.446 65 V N -0.212 119.793 119.914 0.151 0.000 2.515 65 V HA -0.410 3.779 4.120 0.116 0.000 0.250 65 V C 1.518 177.671 176.094 0.099 0.000 1.058 65 V CA 3.911 66.303 62.300 0.154 0.000 1.064 65 V CB -0.784 31.216 31.823 0.295 0.000 0.675 65 V HN -0.553 7.759 8.190 0.210 0.005 0.461 66 Q N 0.903 120.749 119.800 0.077 0.000 2.172 66 Q HA -0.271 4.090 4.340 0.036 0.000 0.200 66 Q C 2.363 178.383 176.000 0.033 0.000 0.964 66 Q CA 2.997 58.823 55.803 0.039 0.000 0.855 66 Q CB -0.349 28.397 28.738 0.014 0.000 0.918 66 Q HN -0.422 7.774 8.270 0.089 0.127 0.444 67 E N 0.395 120.617 120.200 0.037 0.000 2.107 67 E HA -0.274 4.089 4.350 0.022 0.000 0.191 67 E C 2.067 178.683 176.600 0.028 0.000 0.982 67 E CA 3.411 59.828 56.400 0.028 0.000 0.809 67 E CB -0.149 29.568 29.700 0.029 0.000 0.756 67 E HN 0.476 8.642 8.360 0.047 0.223 0.459 68 A N -0.736 122.106 122.820 0.035 0.000 1.872 68 A HA -0.146 4.189 4.320 0.025 0.000 0.214 68 A C 1.883 179.484 177.584 0.029 0.000 1.187 68 A CA 3.217 55.272 52.037 0.031 0.000 0.614 68 A CB -0.555 18.466 19.000 0.035 0.000 0.826 68 A HN -0.254 7.922 8.150 0.045 0.000 0.442 69 C N -1.563 117.758 119.300 0.035 0.000 2.401 69 C HA -0.254 4.441 4.460 0.031 -0.216 0.276 69 C C 2.228 177.231 174.990 0.022 0.000 1.233 69 C CA 2.508 61.544 59.018 0.031 0.000 1.753 69 C CB -0.338 27.423 27.740 0.036 0.000 2.029 69 C HN -0.020 8.236 8.230 0.043 0.000 0.478 70 E N 0.972 121.184 120.200 0.019 0.000 2.028 70 E HA -0.339 4.019 4.350 0.013 0.000 0.191 70 E C 2.281 178.889 176.600 0.013 0.000 0.988 70 E CA 3.042 59.450 56.400 0.014 0.000 0.799 70 E CB -0.074 29.633 29.700 0.012 0.000 0.755 70 E HN -0.645 7.728 8.360 0.022 0.000 0.447 71 R N -2.446 118.062 120.500 0.014 0.000 2.170 71 R HA -0.319 4.028 4.340 0.011 0.000 0.242 71 R C 2.857 179.164 176.300 0.012 0.000 1.145 71 R CA 2.850 58.958 56.100 0.013 0.000 0.984 71 R CB -0.524 29.784 30.300 0.014 0.000 0.869 71 R HN -0.565 7.715 8.270 0.016 0.000 0.455 72 E N -0.966 119.243 120.200 0.014 0.000 2.076 72 E HA -0.205 4.152 4.350 0.012 0.000 0.190 72 E C 2.080 178.687 176.600 0.011 0.000 0.979 72 E CA 2.695 59.103 56.400 0.013 0.000 0.807 72 E CB -0.255 29.455 29.700 0.016 0.000 0.761 72 E HN -0.299 7.927 8.360 0.016 0.144 0.454 73 L N 0.717 121.947 121.223 0.012 0.000 2.042 73 L HA -0.245 4.213 4.340 0.010 -0.112 0.210 73 L C 1.769 178.644 176.870 0.008 0.000 1.076 73 L CA 3.185 58.031 54.840 0.010 0.000 0.749 73 L CB -0.265 41.800 42.059 0.010 0.000 0.893 73 L HN -0.576 7.565 8.230 0.013 0.097 0.432 74 A N -2.399 120.426 122.820 0.008 0.000 1.930 74 A HA -0.175 4.149 4.320 0.007 0.000 0.215 74 A C 2.026 179.614 177.584 0.007 0.000 1.176 74 A CA 2.768 54.809 52.037 0.007 0.000 0.632 74 A CB -0.541 18.463 19.000 0.007 0.000 0.819 74 A HN -0.489 7.667 8.150 0.009 0.000 0.445 75 L N -1.435 119.793 121.223 0.008 0.000 2.027 75 L HA -0.285 4.059 4.340 0.007 0.000 0.206 75 L C 2.565 179.439 176.870 0.006 0.000 1.074 75 L CA 3.065 57.909 54.840 0.007 0.000 0.745 75 L CB -0.448 41.616 42.059 0.008 0.000 0.898 75 L HN -0.577 7.658 8.230 0.009 0.000 0.433 76 R N -2.357 118.146 120.500 0.006 0.000 2.152 76 R HA -0.211 4.131 4.340 0.004 0.000 0.232 76 R C 2.895 179.197 176.300 0.004 0.000 1.117 76 R CA 2.170 58.273 56.100 0.005 0.000 0.981 76 R CB -0.376 29.928 30.300 0.006 0.000 0.870 76 R HN 0.241 8.404 8.270 0.007 0.111 0.451 77 L N -0.999 120.227 121.223 0.005 0.000 2.240 77 L HA -0.169 4.174 4.340 0.004 0.000 0.211 77 L C 1.610 178.483 176.870 0.004 0.000 1.106 77 L CA 2.044 56.886 54.840 0.004 0.000 0.793 77 L CB -0.367 41.695 42.059 0.005 0.000 0.927 77 L HN -0.592 7.518 8.230 0.006 0.124 0.446 78 Q N -0.467 119.336 119.800 0.005 0.000 2.443 78 Q HA -0.393 3.951 4.340 0.006 0.000 0.213 78 Q C 1.915 177.917 176.000 0.003 0.000 0.982 78 Q CA 2.482 58.288 55.803 0.005 0.000 0.894 78 Q CB -0.655 28.087 28.738 0.006 0.000 0.947 78 Q HN -0.198 7.931 8.270 0.005 0.144 0.480 79 Q N -0.376 119.425 119.800 0.001 0.000 2.268 79 Q HA -0.278 4.059 4.340 -0.004 0.000 0.210 79 Q C 1.426 177.425 176.000 -0.001 0.000 0.988 79 Q CA 2.533 58.335 55.803 -0.002 0.000 0.883 79 Q CB -0.124 28.613 28.738 -0.002 0.000 0.911 79 Q HN -0.464 7.739 8.270 0.002 0.068 0.430 80 T N -1.634 112.921 114.554 0.001 0.000 3.129 80 T HA 0.032 4.382 4.350 0.001 0.000 0.251 80 T C -0.190 174.513 174.700 0.005 0.000 1.117 80 T CA 0.264 62.366 62.100 0.002 0.000 1.034 80 T CB -0.084 68.786 68.868 0.003 0.000 0.968 80 T HN -0.601 7.596 8.240 0.002 0.045 0.526 81 Q N 1.942 121.745 119.800 0.006 0.000 2.474 81 Q HA -0.126 4.220 4.340 0.011 0.000 0.256 81 Q C -0.154 175.854 176.000 0.013 0.000 1.048 81 Q CA 0.657 56.466 55.803 0.010 0.000 0.922 81 Q CB 1.113 29.859 28.738 0.013 0.000 1.288 81 Q HN -0.036 8.028 8.270 0.005 0.209 0.484 82 S N 2.209 117.920 115.700 0.019 0.000 2.617 82 S HA -0.139 4.343 4.470 0.020 0.000 0.255 82 S C -0.082 174.541 174.600 0.038 0.000 1.318 82 S CA 0.215 58.430 58.200 0.025 0.000 0.978 82 S CB 0.683 63.898 63.200 0.025 0.000 0.961 82 S HN -0.056 8.265 8.310 0.018 0.000 0.582 83 L N -3.468 117.787 121.223 0.053 0.000 2.473 83 L HA 0.083 4.461 4.340 0.064 0.000 0.265 83 L C 0.038 177.005 176.870 0.161 0.000 1.243 83 L CA 0.712 55.611 54.840 0.098 0.000 0.822 83 L CB 0.488 42.618 42.059 0.118 0.000 1.101 83 L HN -0.244 8.012 8.230 0.045 0.000 0.507 84 H N -4.912 114.159 119.070 0.001 0.000 2.535 84 H HA 0.025 4.582 4.556 0.002 0.000 0.273 84 H C -0.236 175.093 175.328 0.001 0.000 0.983 84 H CA -0.198 55.851 56.048 0.001 0.000 1.238 84 H CB 0.308 30.070 29.762 0.002 0.000 1.412 84 H HN 0.134 8.657 8.280 0.406 0.000 0.562 85 S N 0.542 116.229 115.700 -0.021 0.000 2.603 85 S HA 0.029 4.316 4.470 -0.305 0.000 0.268 85 S C -1.505 173.065 174.600 -0.051 0.000 1.317 85 S CA -0.025 58.085 58.200 -0.150 0.000 1.012 85 S CB 0.908 64.065 63.200 -0.072 0.000 0.926 85 S HN -0.358 8.077 8.310 0.277 0.041 0.539 86 L N -0.700 120.487 121.223 -0.060 0.000 2.333 86 L HA 0.280 4.611 4.340 -0.016 0.000 0.269 86 L C 0.232 177.090 176.870 -0.021 0.000 1.010 86 L CA -1.009 53.813 54.840 -0.030 0.000 0.818 86 L CB 1.256 43.295 42.059 -0.033 0.000 1.306 86 L HN -0.008 8.170 8.230 -0.086 0.000 0.430 87 R N 0.000 120.493 120.500 -0.011 0.000 2.786 87 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 87 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 87 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 87 R HN 0.000 8.265 8.270 -0.008 0.000 0.535