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 2l0t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 M HA 0.000 4.457 4.480 -0.039 0.000 0.000 1 M C 0.000 176.255 176.300 -0.075 0.000 0.000 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.000 1 M CB 0.000 32.579 32.600 -0.036 0.000 0.000 2 Q N 1.064 120.809 119.800 -0.092 0.000 2.309 2 Q HA 0.919 5.310 4.340 -0.177 -0.157 0.264 2 Q C -1.617 174.265 176.000 -0.197 0.000 1.008 2 Q CA -1.518 54.180 55.803 -0.175 0.000 0.853 2 Q CB 3.097 31.705 28.738 -0.217 0.000 1.314 2 Q HN 0.146 8.377 8.270 -0.065 0.000 0.448 3 I N -2.887 117.520 120.570 -0.272 0.000 2.934 3 I HA 0.458 4.577 4.170 -0.085 0.000 0.306 3 I C -2.484 173.422 176.117 -0.352 0.000 1.110 3 I CA -1.553 59.631 61.300 -0.195 0.000 1.019 3 I CB 3.995 41.938 38.000 -0.094 0.000 1.227 3 I HN 0.320 8.355 8.210 -0.292 0.000 0.434 4 F N 1.294 121.231 119.950 -0.022 0.000 2.427 4 F HA 0.504 5.146 4.527 -0.026 -0.131 0.348 4 F C -0.861 174.915 175.800 -0.039 0.000 1.125 4 F CA -1.664 56.318 58.000 -0.029 0.000 0.989 4 F CB 1.939 40.920 39.000 -0.031 0.000 1.165 4 F HN 0.395 8.816 8.300 0.202 0.000 0.442 5 V N 3.120 123.095 119.914 0.101 0.000 2.532 5 V HA 0.773 5.120 4.120 0.042 -0.202 0.295 5 V C -1.128 174.990 176.094 0.040 0.000 1.041 5 V CA -1.974 60.356 62.300 0.050 0.000 0.926 5 V CB 1.643 33.481 31.823 0.025 0.000 0.992 5 V HN 0.794 9.026 8.190 0.070 0.000 0.457 6 K N 4.966 125.361 120.400 -0.009 0.000 2.637 6 K HA 0.650 5.225 4.320 0.026 -0.240 0.248 6 K C -0.753 175.914 176.600 0.111 0.000 0.971 6 K CA -1.402 54.875 56.287 -0.016 0.000 0.858 6 K CB 3.279 35.662 32.500 -0.195 0.000 1.170 6 K HN 0.606 8.852 8.250 -0.007 0.000 0.443 7 T N 7.215 121.834 114.554 0.108 0.000 2.900 7 T HA 0.023 4.635 4.350 0.127 -0.185 0.307 7 T C 1.807 176.601 174.700 0.157 0.000 1.065 7 T CA 0.826 62.998 62.100 0.121 0.000 1.105 7 T CB 0.606 69.516 68.868 0.069 0.000 0.979 7 T HN 0.735 9.019 8.240 0.073 0.000 0.544 8 L N 2.347 123.636 121.223 0.111 0.000 2.633 8 L HA -0.107 4.271 4.340 0.064 0.000 0.235 8 L C 0.671 177.567 176.870 0.044 0.000 1.163 8 L CA 2.301 57.172 54.840 0.052 0.000 0.859 8 L CB -1.317 40.731 42.059 -0.020 0.000 0.973 8 L HN 0.401 8.682 8.230 0.085 0.000 0.451 9 T N -4.676 109.909 114.554 0.052 0.000 3.081 9 T HA -0.011 4.355 4.350 0.026 0.000 0.250 9 T C 0.817 175.543 174.700 0.043 0.000 1.100 9 T CA -0.169 61.953 62.100 0.037 0.000 1.038 9 T CB -0.200 68.686 68.868 0.030 0.000 0.962 9 T HN -0.603 7.575 8.240 0.063 0.099 0.516 10 G N 1.664 110.503 108.800 0.064 0.000 2.131 10 G HA2 -0.386 3.619 3.960 0.074 0.000 0.201 10 G HA3 -0.386 3.600 3.960 0.043 0.000 0.201 10 G C -1.481 173.446 174.900 0.046 0.000 1.000 10 G CA -0.269 44.865 45.100 0.057 0.000 0.680 10 G HN -0.271 8.015 8.290 0.088 0.058 0.514 11 K N 0.940 121.371 120.400 0.052 0.000 2.339 11 K HA 0.229 4.572 4.320 0.037 0.000 0.264 11 K C -1.890 174.738 176.600 0.047 0.000 0.986 11 K CA -1.352 54.961 56.287 0.043 0.000 0.866 11 K CB 1.663 34.186 32.500 0.038 0.000 1.103 11 K HN -0.721 7.568 8.250 0.064 0.000 0.441 12 T N 7.772 122.356 114.554 0.050 0.000 2.821 12 T HA 0.617 5.232 4.350 0.061 -0.228 0.307 12 T C -0.037 174.723 174.700 0.099 0.000 1.034 12 T CA -1.735 60.409 62.100 0.073 0.000 0.953 12 T CB 0.532 69.445 68.868 0.074 0.000 0.968 12 T HN 0.286 8.553 8.240 0.046 0.000 0.462 13 I N 4.578 125.194 120.570 0.077 0.000 2.577 13 I HA 0.505 4.704 4.170 0.049 0.000 0.305 13 I C -1.637 174.485 176.117 0.009 0.000 0.986 13 I CA -1.823 59.504 61.300 0.045 0.000 1.189 13 I CB 3.127 41.137 38.000 0.017 0.000 1.355 13 I HN 0.318 8.567 8.210 0.065 0.000 0.476 14 T N 1.348 115.868 114.554 -0.057 0.000 2.928 14 T HA 0.599 4.903 4.350 -0.333 -0.154 0.284 14 T C -1.145 173.462 174.700 -0.155 0.000 1.008 14 T CA -1.644 60.333 62.100 -0.205 0.000 1.057 14 T CB 1.672 70.392 68.868 -0.246 0.000 1.018 14 T HN 0.004 8.226 8.240 -0.029 0.000 0.493 15 L N 0.564 121.671 121.223 -0.195 0.000 2.482 15 L HA 0.323 4.603 4.340 -0.099 0.000 0.263 15 L C -2.466 174.323 176.870 -0.136 0.000 0.957 15 L CA -0.584 54.180 54.840 -0.127 0.000 0.836 15 L CB 4.440 46.444 42.059 -0.091 0.000 1.324 15 L HN 0.060 8.116 8.230 -0.290 0.000 0.406 16 E N 5.469 125.610 120.200 -0.098 0.000 2.115 16 E HA 0.715 5.176 4.350 -0.104 -0.174 0.282 16 E C -0.826 175.733 176.600 -0.067 0.000 0.987 16 E CA -1.022 55.327 56.400 -0.086 0.000 0.797 16 E CB 0.350 30.009 29.700 -0.068 0.000 1.086 16 E HN 0.197 8.508 8.360 -0.081 0.000 0.397 17 V N -1.373 118.501 119.914 -0.067 0.000 3.165 17 V HA 0.620 4.816 4.120 -0.045 -0.103 0.309 17 V C -1.478 174.588 176.094 -0.047 0.000 1.267 17 V CA -3.716 58.552 62.300 -0.053 0.000 1.067 17 V CB 3.763 35.552 31.823 -0.057 0.000 1.082 17 V HN 0.507 8.651 8.190 -0.077 0.000 0.451 18 E N -0.928 119.248 120.200 -0.039 0.000 2.359 18 E HA 0.533 4.862 4.350 -0.034 0.000 0.266 18 E C -1.462 175.119 176.600 -0.033 0.000 0.920 18 E CA -3.791 52.590 56.400 -0.033 0.000 0.788 18 E CB 1.187 30.872 29.700 -0.026 0.000 1.279 18 E HN -0.520 7.995 8.360 -0.037 -0.176 0.438 19 P HA -0.130 4.269 4.420 -0.036 0.000 0.216 19 P C 0.612 177.899 177.300 -0.022 0.000 1.150 19 P CA 2.469 65.553 63.100 -0.028 0.000 0.843 19 P CB 0.389 32.076 31.700 -0.021 0.000 0.787 20 S N -4.854 110.834 115.700 -0.019 0.000 2.660 20 S HA -0.058 4.404 4.470 -0.015 0.000 0.227 20 S C -1.107 173.484 174.600 -0.014 0.000 0.948 20 S CA -0.179 58.012 58.200 -0.015 0.000 0.948 20 S CB -0.149 63.043 63.200 -0.014 0.000 0.779 20 S HN -0.244 8.034 8.310 -0.019 0.021 0.487 21 D N 2.780 123.170 120.400 -0.017 0.000 2.402 21 D HA 0.087 4.719 4.640 -0.014 0.000 0.235 21 D C -0.574 175.722 176.300 -0.008 0.000 1.226 21 D CA -0.839 53.152 54.000 -0.016 0.000 0.918 21 D CB -0.271 40.514 40.800 -0.024 0.000 1.043 21 D HN -0.349 7.811 8.370 -0.022 0.196 0.506 22 T N 5.177 119.730 114.554 -0.001 0.000 2.923 22 T HA -0.378 4.131 4.350 0.018 -0.149 0.304 22 T C 1.375 176.083 174.700 0.012 0.000 1.044 22 T CA 1.670 63.776 62.100 0.010 0.000 1.141 22 T CB 0.387 69.260 68.868 0.008 0.000 1.023 22 T HN -0.317 7.921 8.240 -0.004 0.000 0.533 23 I N 5.754 126.342 120.570 0.029 0.000 2.236 23 I HA -0.501 3.675 4.170 0.009 0.000 0.249 23 I C 1.748 177.873 176.117 0.014 0.000 1.102 23 I CA 2.678 63.992 61.300 0.024 0.000 1.365 23 I CB -1.803 36.226 38.000 0.048 0.000 1.051 23 I HN 0.994 9.125 8.210 0.048 0.108 0.420 24 E N 0.515 120.725 120.200 0.016 0.000 2.058 24 E HA -0.455 3.902 4.350 0.012 0.000 0.194 24 E C 2.227 178.829 176.600 0.004 0.000 0.997 24 E CA 3.531 59.937 56.400 0.011 0.000 0.801 24 E CB -0.387 29.320 29.700 0.011 0.000 0.746 24 E HN -0.318 8.037 8.360 0.022 0.018 0.450 25 N N -0.699 118.002 118.700 0.001 0.000 2.188 25 N HA -0.204 4.534 4.740 -0.004 0.000 0.184 25 N C 2.465 177.969 175.510 -0.009 0.000 1.018 25 N CA 2.780 55.828 53.050 -0.005 0.000 0.858 25 N CB -0.285 38.197 38.487 -0.007 0.000 0.989 25 N HN -0.479 7.825 8.380 0.003 0.078 0.426 26 V N -0.133 119.775 119.914 -0.010 0.000 2.295 26 V HA -0.527 3.580 4.120 -0.022 0.000 0.246 26 V C 1.818 177.905 176.094 -0.013 0.000 1.049 26 V CA 4.372 66.662 62.300 -0.017 0.000 1.024 26 V CB -0.699 31.111 31.823 -0.021 0.000 0.648 26 V HN -0.133 7.956 8.190 -0.006 0.097 0.447 27 K N -0.815 119.581 120.400 -0.006 0.000 2.026 27 K HA -0.258 4.218 4.320 -0.003 -0.158 0.208 27 K C 2.315 178.913 176.600 -0.003 0.000 1.048 27 K CA 2.833 59.118 56.287 -0.002 0.000 0.929 27 K CB -0.157 32.344 32.500 0.003 0.000 0.713 27 K HN 0.019 8.267 8.250 -0.003 0.000 0.439 28 A N -2.292 120.526 122.820 -0.004 0.000 1.958 28 A HA -0.312 4.007 4.320 -0.002 0.000 0.221 28 A C 1.899 179.479 177.584 -0.007 0.000 1.178 28 A CA 3.023 55.058 52.037 -0.004 0.000 0.642 28 A CB -0.517 18.480 19.000 -0.004 0.000 0.816 28 A HN -0.013 8.136 8.150 -0.003 0.000 0.453 29 K N -2.480 117.913 120.400 -0.011 0.000 2.031 29 K HA -0.227 4.086 4.320 -0.012 0.000 0.205 29 K C 2.330 178.923 176.600 -0.012 0.000 1.049 29 K CA 2.746 59.025 56.287 -0.014 0.000 0.939 29 K CB 0.099 32.587 32.500 -0.020 0.000 0.717 29 K HN -0.819 7.406 8.250 -0.012 0.018 0.438 30 I N -3.744 116.820 120.570 -0.011 0.000 3.010 30 I HA -0.452 3.713 4.170 -0.009 0.000 0.271 30 I C 0.771 176.887 176.117 -0.003 0.000 1.293 30 I CA 2.605 63.901 61.300 -0.007 0.000 1.452 30 I CB -0.933 37.064 38.000 -0.004 0.000 1.082 30 I HN -0.700 7.503 8.210 -0.012 0.000 0.484 31 Q N 0.598 120.397 119.800 -0.003 0.000 2.107 31 Q HA -0.248 4.301 4.340 0.001 -0.208 0.195 31 Q C 0.866 176.865 176.000 -0.001 0.000 0.964 31 Q CA 2.785 58.588 55.803 -0.001 0.000 0.833 31 Q CB 0.831 29.569 28.738 -0.000 0.000 0.910 31 Q HN -0.667 7.377 8.270 -0.005 0.223 0.465 32 D N -3.406 116.992 120.400 -0.003 0.000 2.349 32 D HA -0.137 4.501 4.640 -0.002 0.000 0.215 32 D C 1.112 177.410 176.300 -0.004 0.000 1.016 32 D CA 1.521 55.519 54.000 -0.004 0.000 0.870 32 D CB -0.155 40.642 40.800 -0.005 0.000 0.917 32 D HN -0.531 7.836 8.370 -0.005 0.000 0.524 33 K N -1.949 118.448 120.400 -0.005 0.000 2.348 33 K HA 0.078 4.394 4.320 -0.006 0.000 0.194 33 K C 0.682 177.280 176.600 -0.003 0.000 1.052 33 K CA 0.654 56.937 56.287 -0.006 0.000 1.004 33 K CB 1.097 33.590 32.500 -0.011 0.000 0.873 33 K HN -0.556 7.634 8.250 -0.005 0.057 0.523 34 E N -3.074 117.126 120.200 -0.000 0.000 2.641 34 E HA 0.091 4.444 4.350 0.004 0.000 0.224 34 E C 0.228 176.830 176.600 0.004 0.000 0.951 34 E CA -0.818 55.584 56.400 0.003 0.000 1.102 34 E CB 1.537 31.240 29.700 0.006 0.000 1.091 34 E HN -0.703 7.656 8.360 -0.001 0.000 0.507 35 G N 0.310 109.112 108.800 0.003 0.000 2.283 35 G HA2 -0.425 3.615 3.960 0.002 0.000 0.280 35 G HA3 -0.425 3.537 3.960 0.003 0.000 0.280 35 G C -0.831 174.072 174.900 0.004 0.000 1.029 35 G CA 1.148 46.250 45.100 0.003 0.000 0.840 35 G HN -0.329 7.962 8.290 0.001 0.000 0.505 36 I N -0.044 120.529 120.570 0.005 0.000 2.355 36 I HA 0.211 4.384 4.170 0.007 0.000 0.288 36 I C -2.047 174.073 176.117 0.005 0.000 0.999 36 I CA -3.750 57.554 61.300 0.006 0.000 1.163 36 I CB 1.714 39.719 38.000 0.009 0.000 1.316 36 I HN -0.854 7.338 8.210 0.004 0.020 0.454 37 P HA 0.067 4.490 4.420 0.004 0.000 0.264 37 P C -1.313 175.990 177.300 0.006 0.000 1.183 37 P CA -0.846 62.257 63.100 0.005 0.000 0.763 37 P CB -0.666 31.037 31.700 0.005 0.000 0.807 38 P HA -0.271 4.153 4.420 0.006 0.000 0.218 38 P C 1.099 178.404 177.300 0.008 0.000 1.148 38 P CA 2.541 65.645 63.100 0.006 0.000 0.822 38 P CB 0.291 31.994 31.700 0.005 0.000 0.784 39 D N -5.646 114.759 120.400 0.007 0.000 2.218 39 D HA -0.234 4.411 4.640 0.009 0.000 0.204 39 D C 1.639 177.943 176.300 0.008 0.000 0.976 39 D CA 2.536 56.541 54.000 0.008 0.000 0.853 39 D CB -0.205 40.599 40.800 0.007 0.000 0.939 39 D HN 0.351 8.698 8.370 0.006 0.027 0.481 40 Q N -2.672 117.133 119.800 0.008 0.000 2.396 40 Q HA 0.033 4.378 4.340 0.008 0.000 0.209 40 Q C 0.288 176.295 176.000 0.010 0.000 0.906 40 Q CA 0.482 56.291 55.803 0.009 0.000 0.927 40 Q CB 1.234 29.977 28.738 0.008 0.000 1.069 40 Q HN -0.449 7.680 8.270 0.008 0.145 0.523 41 Q N 0.349 120.155 119.800 0.011 0.000 2.262 41 Q HA -0.200 4.149 4.340 0.015 0.000 0.272 41 Q C -1.479 174.528 176.000 0.013 0.000 1.076 41 Q CA 1.074 56.885 55.803 0.013 0.000 0.905 41 Q CB 0.168 28.912 28.738 0.010 0.000 1.182 41 Q HN -0.798 7.322 8.270 0.010 0.156 0.390 42 R N 5.218 125.728 120.500 0.016 0.000 2.422 42 R HA 0.306 4.653 4.340 0.012 0.000 0.307 42 R C -2.347 173.966 176.300 0.020 0.000 1.004 42 R CA -1.204 54.905 56.100 0.015 0.000 0.882 42 R CB 1.907 32.214 30.300 0.013 0.000 1.164 42 R HN -0.241 8.041 8.270 0.019 0.000 0.489 43 L N 6.990 128.221 121.223 0.013 0.000 2.292 43 L HA 0.187 4.552 4.340 0.041 0.000 0.284 43 L C -1.497 175.380 176.870 0.011 0.000 1.065 43 L CA -0.608 54.243 54.840 0.018 0.000 0.806 43 L CB 1.685 43.744 42.059 0.000 0.000 1.175 43 L HN 0.604 8.837 8.230 0.005 0.000 0.431 44 I N 1.766 122.366 120.570 0.050 0.000 2.406 44 I HA 0.348 4.640 4.170 0.005 -0.119 0.290 44 I C -1.934 174.252 176.117 0.115 0.000 0.999 44 I CA -2.510 58.818 61.300 0.048 0.000 1.124 44 I CB 1.494 39.520 38.000 0.044 0.000 1.289 44 I HN -0.182 8.076 8.210 0.080 0.000 0.441 45 F N 7.975 127.860 119.950 -0.109 0.000 2.460 45 F HA 0.424 4.926 4.527 -0.041 0.000 0.341 45 F C -1.135 174.629 175.800 -0.059 0.000 1.130 45 F CA -1.819 56.127 58.000 -0.089 0.000 0.962 45 F CB 3.358 42.267 39.000 -0.152 0.000 1.171 45 F HN 0.047 8.375 8.300 0.048 0.000 0.436 46 A N 5.967 128.429 122.820 -0.596 0.000 2.945 46 A HA -0.433 3.635 4.320 -0.420 0.000 0.263 46 A C -0.511 176.959 177.584 -0.191 0.000 1.293 46 A CA 1.129 52.888 52.037 -0.464 0.000 0.944 46 A CB -1.825 16.836 19.000 -0.565 0.000 1.093 46 A HN 0.835 8.656 8.150 -0.548 0.000 0.786 47 G N -4.810 103.921 108.800 -0.116 0.000 2.284 47 G HA2 -0.455 3.482 3.960 -0.039 0.000 0.230 47 G HA3 -0.455 3.473 3.960 -0.054 0.000 0.230 47 G C 0.020 174.901 174.900 -0.031 0.000 1.021 47 G CA -0.053 45.014 45.100 -0.055 0.000 0.619 47 G HN 0.101 8.261 8.290 -0.112 0.062 0.510 48 K N 2.612 122.994 120.400 -0.031 0.000 2.368 48 K HA -0.046 4.288 4.320 0.025 0.000 0.282 48 K C -0.437 176.139 176.600 -0.040 0.000 1.035 48 K CA -0.096 56.194 56.287 0.005 0.000 0.973 48 K CB 0.659 33.201 32.500 0.071 0.000 0.957 48 K HN -0.436 7.664 8.250 -0.062 0.113 0.474 49 Q N 4.549 124.343 119.800 -0.010 0.000 2.313 49 Q HA -0.093 4.225 4.340 -0.037 0.000 0.266 49 Q C -0.083 175.863 176.000 -0.090 0.000 0.989 49 Q CA 0.661 56.448 55.803 -0.026 0.000 0.890 49 Q CB 0.511 29.260 28.738 0.019 0.000 1.200 49 Q HN 0.312 8.598 8.270 0.028 0.000 0.396 50 L N 6.562 127.689 121.223 -0.160 0.000 2.315 50 L HA 0.037 4.000 4.340 -0.628 0.000 0.283 50 L C -0.861 176.032 176.870 0.039 0.000 1.089 50 L CA -0.273 54.424 54.840 -0.239 0.000 0.833 50 L CB -0.482 41.437 42.059 -0.233 0.000 1.170 50 L HN -0.141 8.025 8.230 -0.106 0.000 0.442 51 E N 5.068 125.411 120.200 0.239 0.000 2.316 51 E HA -0.066 4.355 4.350 0.119 0.000 0.275 51 E C 0.630 177.312 176.600 0.136 0.000 1.029 51 E CA -0.359 56.151 56.400 0.183 0.000 0.871 51 E CB 1.533 31.352 29.700 0.198 0.000 1.022 51 E HN -0.352 8.308 8.360 0.500 0.000 0.418 52 D N 5.456 125.903 120.400 0.078 0.000 2.218 52 D HA -0.238 4.432 4.640 0.050 0.000 0.204 52 D C 0.772 177.103 176.300 0.050 0.000 0.976 52 D CA 3.349 57.381 54.000 0.054 0.000 0.853 52 D CB -0.241 40.580 40.800 0.035 0.000 0.939 52 D HN 0.322 8.732 8.370 0.067 0.000 0.481 53 G N -4.919 103.913 108.800 0.053 0.000 2.985 53 G HA2 -0.001 3.974 3.960 0.025 0.000 0.209 53 G HA3 -0.001 3.974 3.960 0.026 0.000 0.209 53 G C -0.379 174.540 174.900 0.032 0.000 1.165 53 G CA -0.421 44.700 45.100 0.034 0.000 0.776 53 G HN 0.093 8.383 8.290 0.061 0.037 0.541 54 R N -0.523 120.017 120.500 0.066 0.000 2.598 54 R HA 0.333 4.669 4.340 -0.006 0.000 0.279 54 R C -0.481 175.861 176.300 0.071 0.000 0.984 54 R CA -2.902 53.228 56.100 0.051 0.000 0.999 54 R CB 1.333 31.678 30.300 0.076 0.000 1.114 54 R HN -0.474 7.665 8.270 0.101 0.192 0.493 55 T N -2.703 111.869 114.554 0.030 0.000 2.884 55 T HA 0.373 4.741 4.350 0.030 0.000 0.277 55 T C 1.199 175.931 174.700 0.055 0.000 0.976 55 T CA -2.032 60.085 62.100 0.028 0.000 0.956 55 T CB 2.397 71.263 68.868 -0.003 0.000 1.113 55 T HN 0.585 9.250 8.240 -0.014 -0.434 0.554 56 L N -1.250 119.982 121.223 0.014 0.000 2.465 56 L HA -0.208 4.131 4.340 -0.001 0.000 0.224 56 L C 1.783 178.645 176.870 -0.014 0.000 1.145 56 L CA 2.553 57.383 54.840 -0.016 0.000 0.834 56 L CB -0.747 41.274 42.059 -0.064 0.000 0.944 56 L HN 0.157 8.386 8.230 -0.002 0.000 0.451 57 S N 1.367 117.060 115.700 -0.012 0.000 2.348 57 S HA -0.244 4.217 4.470 -0.014 0.000 0.219 57 S C 2.422 177.006 174.600 -0.027 0.000 1.033 57 S CA 4.123 62.312 58.200 -0.017 0.000 0.974 57 S CB -0.689 62.498 63.200 -0.021 0.000 0.868 57 S HN -0.144 8.098 8.310 -0.010 0.062 0.459 58 D N 2.366 122.728 120.400 -0.063 0.000 2.218 58 D HA -0.326 4.218 4.640 -0.159 0.000 0.194 58 D C 1.213 177.354 176.300 -0.265 0.000 1.007 58 D CA 3.284 57.176 54.000 -0.180 0.000 0.879 58 D CB -0.026 40.625 40.800 -0.248 0.000 0.918 58 D HN -0.186 8.155 8.370 -0.048 0.000 0.449 59 Y N -5.662 114.630 120.300 -0.012 0.000 2.531 59 Y HA 0.055 4.648 4.550 0.071 0.000 0.249 59 Y C -1.157 174.763 175.900 0.033 0.000 1.168 59 Y CA -0.661 57.455 58.100 0.026 0.000 1.226 59 Y CB 0.736 39.198 38.460 0.003 0.000 1.177 59 Y HN -0.873 7.419 8.280 0.080 0.036 0.527 60 N N 0.281 119.042 118.700 0.100 0.000 2.708 60 N HA -0.371 4.391 4.740 0.037 0.000 0.255 60 N C -1.103 174.424 175.510 0.028 0.000 1.046 60 N CA 1.277 54.373 53.050 0.077 0.000 0.715 60 N CB -1.008 37.554 38.487 0.124 0.000 0.895 60 N HN 0.088 8.289 8.380 0.052 0.210 0.545 61 I N 1.060 121.557 120.570 -0.121 0.000 2.307 61 I HA 0.103 4.070 4.170 -0.338 0.000 0.287 61 I C -1.125 174.918 176.117 -0.123 0.000 1.054 61 I CA -0.573 60.546 61.300 -0.303 0.000 1.218 61 I CB -0.932 36.723 38.000 -0.576 0.000 1.398 61 I HN 0.425 8.477 8.210 -0.085 0.107 0.475 62 Q N 6.298 126.081 119.800 -0.027 0.000 2.527 62 Q HA 0.001 4.337 4.340 -0.006 0.000 0.189 62 Q C 0.103 176.105 176.000 0.004 0.000 1.116 62 Q CA -0.182 55.624 55.803 0.005 0.000 1.169 62 Q CB 0.868 29.632 28.738 0.044 0.000 1.211 62 Q HN 0.106 8.390 8.270 0.024 0.000 0.649 63 K N -2.163 118.248 120.400 0.019 0.000 2.168 63 K HA -0.180 4.221 4.320 0.002 -0.079 0.258 63 K C 0.048 176.695 176.600 0.078 0.000 1.010 63 K CA 0.736 57.039 56.287 0.026 0.000 0.929 63 K CB 0.423 32.934 32.500 0.019 0.000 0.998 63 K HN -0.061 8.202 8.250 0.021 0.000 0.479 64 E N -2.477 117.794 120.200 0.118 0.000 3.916 64 E HA -0.417 4.193 4.350 0.433 0.000 0.331 64 E C -0.739 176.024 176.600 0.272 0.000 0.729 64 E CA 1.632 58.192 56.400 0.267 0.000 1.222 64 E CB -1.073 28.748 29.700 0.202 0.000 1.633 64 E HN 0.621 9.019 8.360 0.063 0.000 0.437 65 S N -0.948 114.863 115.700 0.185 0.000 2.573 65 S HA -0.102 4.496 4.470 0.214 0.000 0.277 65 S C -0.684 174.052 174.600 0.226 0.000 1.346 65 S CA 1.797 60.118 58.200 0.202 0.000 1.034 65 S CB 1.193 64.483 63.200 0.150 0.000 0.879 65 S HN -0.920 7.377 8.310 0.122 0.086 0.528 66 T N 3.836 118.517 114.554 0.213 0.000 2.791 66 T HA 0.621 5.299 4.350 0.171 -0.226 0.288 66 T C -0.707 174.078 174.700 0.143 0.000 0.999 66 T CA -0.991 61.191 62.100 0.138 0.000 0.952 66 T CB 1.456 70.336 68.868 0.019 0.000 0.938 66 T HN 0.045 8.436 8.240 0.252 0.000 0.444 67 L N 7.052 128.337 121.223 0.103 0.000 2.305 67 L HA 0.310 4.881 4.340 0.189 -0.117 0.284 67 L C -1.285 175.618 176.870 0.055 0.000 1.013 67 L CA -1.307 53.602 54.840 0.114 0.000 0.819 67 L CB 1.711 43.822 42.059 0.086 0.000 1.227 67 L HN 0.949 9.234 8.230 0.091 0.000 0.417 68 H N 5.277 124.386 119.070 0.066 0.000 2.864 68 H HA 0.176 4.931 4.556 0.042 -0.173 0.281 68 H C -0.705 174.640 175.328 0.028 0.000 1.093 68 H CA -0.437 55.634 56.048 0.039 0.000 1.453 68 H CB 0.411 30.186 29.762 0.021 0.000 1.462 68 H HN -0.104 8.294 8.280 0.198 0.000 0.480 69 L N 8.192 129.521 121.223 0.177 0.000 2.407 69 L HA 0.077 4.595 4.340 0.078 -0.131 0.282 69 L C -1.393 175.530 176.870 0.087 0.000 1.110 69 L CA -0.203 54.698 54.840 0.102 0.000 0.863 69 L CB 0.309 42.411 42.059 0.072 0.000 1.207 69 L HN -0.097 8.128 8.230 0.178 0.112 0.454 70 V N 9.018 128.965 119.914 0.054 0.000 2.461 70 V HA 0.023 4.153 4.120 0.017 0.000 0.275 70 V C -1.582 174.523 176.094 0.019 0.000 1.047 70 V CA -0.447 61.868 62.300 0.024 0.000 0.955 70 V CB 1.055 32.883 31.823 0.009 0.000 0.988 70 V HN 1.051 9.175 8.190 0.052 0.097 0.471 71 L N 6.949 128.180 121.223 0.013 0.000 2.290 71 L HA 0.102 4.450 4.340 0.014 0.000 0.284 71 L C -0.064 176.810 176.870 0.006 0.000 1.078 71 L CA -0.605 54.242 54.840 0.011 0.000 0.815 71 L CB 0.995 43.061 42.059 0.011 0.000 1.162 71 L HN 0.348 8.584 8.230 0.009 0.000 0.435 72 R N 6.638 127.142 120.500 0.007 0.000 2.609 72 R HA -0.063 4.278 4.340 0.003 0.000 0.271 72 R C -0.677 175.625 176.300 0.003 0.000 1.403 72 R CA -1.129 54.974 56.100 0.005 0.000 1.138 72 R CB -1.315 28.989 30.300 0.006 0.000 1.142 72 R HN -0.205 8.070 8.270 0.009 0.000 0.559 73 L N 4.916 126.140 121.223 0.001 0.000 2.615 73 L HA -0.160 4.181 4.340 0.002 0.000 0.271 73 L C 0.419 177.289 176.870 0.001 0.000 1.183 73 L CA 1.407 56.248 54.840 0.001 0.000 0.933 73 L CB -0.098 41.961 42.059 -0.001 0.000 1.199 73 L HN -0.168 8.041 8.230 0.000 0.021 0.487 74 R N 3.217 123.718 120.500 0.002 0.000 2.817 74 R HA 0.360 4.701 4.340 0.002 0.000 0.268 74 R C 0.024 176.325 176.300 0.002 0.000 1.027 74 R CA -0.720 55.381 56.100 0.002 0.000 0.928 74 R CB 1.810 32.112 30.300 0.003 0.000 1.228 74 R HN 0.089 8.360 8.270 0.002 0.000 0.469 75 G N -1.585 107.216 108.800 0.002 0.000 2.179 75 G HA2 -0.134 3.827 3.960 0.002 0.000 0.220 75 G HA3 -0.134 3.827 3.960 0.002 0.000 0.220 75 G C -0.356 174.545 174.900 0.001 0.000 0.990 75 G CA -0.058 45.043 45.100 0.002 0.000 0.646 75 G HN 0.939 9.230 8.290 0.002 0.000 0.517 76 G N 0.000 108.801 108.800 0.001 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.100 45.100 0.000 0.000 0.502 76 G HN 0.000 8.228 8.290 0.001 0.062 0.925