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 1py3_1_C DATA FIRST_RESID 2 DATA SEQUENCE DPALADVcRT KLPSQAQDTL ALIAKNGPYP YNRDGVVFEN RESRLPKKGN DATA SEQUENCE GYYHEFTVVT PXXXXRGTRR VVTGGYGEQY WSPDHYATFQ EIDPRc 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 2 D HA 0.000 4.650 4.640 0.016 0.000 0.175 2 D C 0.000 176.315 176.300 0.026 0.000 2.045 2 D CA 0.000 54.013 54.000 0.022 0.000 0.868 2 D CB 0.000 nan 40.800 nan 0.000 0.688 3 P HA 0.184 4.624 4.420 0.033 0.000 0.292 3 P C -1.640 175.689 177.300 0.049 0.000 1.283 3 P CA -0.403 62.718 63.100 0.034 0.000 0.835 3 P CB 1.408 33.127 31.700 0.031 0.000 1.017 4 A N 2.328 125.179 122.820 0.052 0.000 2.302 4 A HA 0.134 4.494 4.320 0.066 0.000 0.295 4 A C -0.413 177.216 177.584 0.076 0.000 1.235 4 A CA -0.304 51.770 52.037 0.061 0.000 0.876 4 A CB 0.480 19.510 19.000 0.050 0.000 1.133 4 A HN -0.004 8.174 8.150 0.046 0.000 0.533 5 L N 1.254 122.536 121.223 0.099 0.000 2.334 5 L HA 0.189 4.598 4.340 0.115 0.000 0.272 5 L C 0.272 177.213 176.870 0.118 0.000 1.020 5 L CA -1.077 53.838 54.840 0.125 0.000 0.812 5 L CB 1.368 43.534 42.059 0.179 0.000 1.264 5 L HN 0.115 8.408 8.230 0.105 0.000 0.439 6 A N 1.928 124.819 122.820 0.118 0.000 2.346 6 A HA 0.008 4.380 4.320 0.088 0.000 0.252 6 A C -1.904 175.755 177.584 0.125 0.000 1.089 6 A CA 0.033 52.133 52.037 0.106 0.000 0.797 6 A CB 0.595 19.654 19.000 0.098 0.000 1.047 6 A HN 0.590 8.812 8.150 0.120 0.000 0.494 7 D N -1.301 119.158 120.400 0.099 0.000 2.342 7 D HA 0.651 5.494 4.640 0.092 -0.148 0.243 7 D C -1.098 175.250 176.300 0.080 0.000 1.019 7 D CA -0.490 53.561 54.000 0.084 0.000 0.864 7 D CB 3.156 43.990 40.800 0.057 0.000 1.315 7 D HN -0.069 8.352 8.370 0.085 0.000 0.468 8 V N 3.611 123.566 119.914 0.068 0.000 2.711 8 V HA 0.258 4.400 4.120 0.037 0.000 0.304 8 V C -1.811 174.283 176.094 0.000 0.000 1.097 8 V CA -1.805 60.520 62.300 0.042 0.000 0.906 8 V CB 2.830 34.692 31.823 0.066 0.000 1.015 8 V HN 0.298 8.526 8.190 0.064 0.000 0.427 9 c N 8.005 126.596 118.600 -0.015 0.000 2.653 9 c HA 0.088 4.777 4.570 -0.029 -0.136 0.421 9 c C 1.684 175.735 174.090 -0.065 0.000 1.334 9 c CA 0.319 56.628 56.329 -0.034 0.000 1.885 9 c CB -0.508 41.985 42.510 -0.029 0.000 2.645 9 c HN 0.559 8.784 8.230 -0.009 0.000 0.601 10 R N 7.141 127.599 120.500 -0.070 0.000 2.096 10 R HA -0.351 3.916 4.340 -0.122 0.000 0.240 10 R C 1.738 177.973 176.300 -0.108 0.000 1.139 10 R CA 3.537 59.579 56.100 -0.098 0.000 0.952 10 R CB -0.250 30.003 30.300 -0.078 0.000 0.854 10 R HN 0.231 8.467 8.270 -0.057 0.000 0.436 11 T N -5.126 109.381 114.554 -0.079 0.000 3.007 11 T HA -0.148 4.155 4.350 -0.078 0.000 0.270 11 T C 0.941 175.593 174.700 -0.081 0.000 1.107 11 T CA 2.441 64.497 62.100 -0.074 0.000 1.118 11 T CB -0.526 68.311 68.868 -0.051 0.000 0.889 11 T HN -0.345 7.856 8.240 -0.065 0.000 0.506 12 K N -0.856 119.492 120.400 -0.087 0.000 2.393 12 K HA 0.068 4.347 4.320 -0.068 0.000 0.193 12 K C 0.504 177.025 176.600 -0.133 0.000 1.026 12 K CA -0.960 55.278 56.287 -0.082 0.000 1.064 12 K CB 0.237 32.706 32.500 -0.052 0.000 0.833 12 K HN -0.542 7.510 8.250 -0.085 0.147 0.521 13 L N 1.271 122.366 121.223 -0.214 0.000 2.467 13 L HA -0.034 4.045 4.340 -0.436 0.000 0.270 13 L C -1.818 174.885 176.870 -0.278 0.000 1.205 13 L CA -1.472 53.144 54.840 -0.373 0.000 0.828 13 L CB -1.158 40.584 42.059 -0.528 0.000 1.101 13 L HN -0.873 7.204 8.230 -0.202 0.031 0.479 14 P HA 0.069 4.425 4.420 -0.106 0.000 0.268 14 P C 0.066 177.272 177.300 -0.156 0.000 1.208 14 P CA -0.238 62.762 63.100 -0.167 0.000 0.777 14 P CB 0.773 32.407 31.700 -0.110 0.000 0.875 15 S N 1.832 117.482 115.700 -0.085 0.000 2.399 15 S HA -0.416 4.006 4.470 -0.080 0.000 0.231 15 S C 2.029 176.598 174.600 -0.052 0.000 1.022 15 S CA 3.035 61.196 58.200 -0.066 0.000 0.983 15 S CB 0.076 63.254 63.200 -0.037 0.000 0.803 15 S HN 0.267 8.540 8.310 -0.061 0.000 0.480 16 Q N 2.472 122.254 119.800 -0.030 0.000 2.167 16 Q HA -0.224 4.129 4.340 0.022 0.000 0.202 16 Q C 1.814 177.814 176.000 0.000 0.000 0.970 16 Q CA 3.438 59.248 55.803 0.011 0.000 0.855 16 Q CB -0.934 27.836 28.738 0.053 0.000 0.911 16 Q HN 0.177 8.415 8.270 -0.027 0.016 0.438 17 A N -0.630 122.139 122.820 -0.084 0.000 1.929 17 A HA -0.235 4.077 4.320 -0.014 0.000 0.216 17 A C 2.156 179.666 177.584 -0.123 0.000 1.176 17 A CA 2.789 54.742 52.037 -0.140 0.000 0.628 17 A CB -0.795 17.895 19.000 -0.517 0.000 0.816 17 A HN -0.543 7.526 8.150 -0.134 0.000 0.444 18 Q N -1.091 118.626 119.800 -0.139 0.000 2.084 18 Q HA -0.423 3.848 4.340 -0.114 0.000 0.202 18 Q C 2.483 178.447 176.000 -0.059 0.000 0.978 18 Q CA 3.235 58.975 55.803 -0.105 0.000 0.844 18 Q CB -0.147 28.530 28.738 -0.102 0.000 0.898 18 Q HN -0.516 7.661 8.270 -0.154 0.000 0.426 19 D N -0.757 119.622 120.400 -0.036 0.000 2.133 19 D HA -0.262 4.366 4.640 -0.019 0.000 0.195 19 D C 2.597 178.899 176.300 0.004 0.000 0.997 19 D CA 3.438 57.431 54.000 -0.011 0.000 0.840 19 D CB -0.492 40.315 40.800 0.012 0.000 0.947 19 D HN -0.177 8.170 8.370 -0.037 0.000 0.452 20 T N 2.382 116.951 114.554 0.025 0.000 2.821 20 T HA -0.293 4.102 4.350 0.075 0.000 0.267 20 T C 1.627 176.314 174.700 -0.021 0.000 1.046 20 T CA 4.974 67.103 62.100 0.047 0.000 1.139 20 T CB -0.015 68.915 68.868 0.103 0.000 0.871 20 T HN -0.699 7.471 8.240 0.025 0.084 0.454 21 L N -0.167 121.031 121.223 -0.042 0.000 2.083 21 L HA -0.361 3.921 4.340 -0.096 0.000 0.209 21 L C 1.757 178.585 176.870 -0.071 0.000 1.083 21 L CA 3.175 57.972 54.840 -0.072 0.000 0.752 21 L CB -0.802 41.215 42.059 -0.069 0.000 0.899 21 L HN -0.344 7.862 8.230 -0.038 0.000 0.433 22 A N -0.898 121.890 122.820 -0.055 0.000 1.930 22 A HA -0.286 4.000 4.320 -0.056 0.000 0.217 22 A C 2.076 179.625 177.584 -0.059 0.000 1.175 22 A CA 2.959 54.964 52.037 -0.053 0.000 0.627 22 A CB -0.834 18.139 19.000 -0.044 0.000 0.815 22 A HN -0.387 7.734 8.150 -0.047 0.000 0.443 23 L N -1.457 119.739 121.223 -0.046 0.000 2.046 23 L HA -0.359 3.928 4.340 -0.089 0.000 0.208 23 L C 2.183 179.021 176.870 -0.053 0.000 1.077 23 L CA 2.986 57.794 54.840 -0.054 0.000 0.747 23 L CB 0.016 42.084 42.059 0.015 0.000 0.896 23 L HN -0.593 7.619 8.230 -0.030 0.000 0.432 24 I N -1.276 119.263 120.570 -0.051 0.000 2.226 24 I HA -0.438 3.757 4.170 0.041 0.000 0.245 24 I C 2.736 178.809 176.117 -0.074 0.000 1.100 24 I CA 3.648 64.887 61.300 -0.101 0.000 1.374 24 I CB -0.185 37.589 38.000 -0.376 0.000 1.057 24 I HN -0.276 7.884 8.210 -0.084 0.000 0.413 25 A N -0.794 121.979 122.820 -0.080 0.000 2.019 25 A HA -0.190 4.094 4.320 -0.059 0.000 0.219 25 A C 0.723 178.270 177.584 -0.061 0.000 1.164 25 A CA 2.714 54.712 52.037 -0.064 0.000 0.644 25 A CB -0.391 18.573 19.000 -0.059 0.000 0.805 25 A HN -0.315 7.785 8.150 -0.083 0.000 0.449 26 K N -4.328 116.025 120.400 -0.080 0.000 2.372 26 K HA -0.009 4.268 4.320 -0.072 0.000 0.200 26 K C -0.511 176.016 176.600 -0.122 0.000 1.022 26 K CA -0.885 55.347 56.287 -0.091 0.000 1.125 26 K CB 0.042 32.486 32.500 -0.092 0.000 0.855 26 K HN -0.507 7.674 8.250 -0.088 0.017 0.524 27 N N -1.760 116.869 118.700 -0.118 0.000 2.758 27 N HA -0.439 4.301 4.740 0.001 0.000 0.248 27 N C -1.095 174.173 175.510 -0.403 0.000 1.076 27 N CA 1.155 54.132 53.050 -0.122 0.000 0.696 27 N CB -1.257 37.201 38.487 -0.048 0.000 0.979 27 N HN -0.319 7.836 8.380 -0.085 0.173 0.550 28 G N -2.399 105.954 108.800 -0.745 0.000 2.568 28 G HA2 -0.309 2.846 3.960 -1.341 0.000 0.222 28 G HA3 -0.309 2.849 3.960 -1.336 0.000 0.222 28 G C -2.927 171.692 174.900 -0.468 0.000 1.321 28 G CA -0.546 43.905 45.100 -1.082 0.000 0.893 28 G HN -0.285 7.656 8.290 -0.582 0.000 0.569 29 P HA 0.066 4.257 4.420 -0.382 0.000 0.271 29 P C -1.440 175.642 177.300 -0.362 0.000 1.218 29 P CA -0.089 62.802 63.100 -0.349 0.000 0.780 29 P CB 0.567 32.173 31.700 -0.157 0.000 0.901 30 Y N 0.373 120.672 120.300 -0.002 0.000 2.326 30 Y HA 0.087 4.634 4.550 -0.005 0.000 0.337 30 Y C -0.196 175.657 175.900 -0.079 0.000 1.023 30 Y CA -2.482 55.621 58.100 0.004 0.000 1.143 30 Y CB 0.283 38.810 38.460 0.111 0.000 1.183 30 Y HN -0.026 8.225 8.280 -0.048 0.000 0.485 31 P HA -0.042 4.253 4.420 -0.209 0.000 0.230 31 P C -1.436 175.649 177.300 -0.358 0.000 1.168 31 P CA 0.618 63.504 63.100 -0.356 0.000 0.793 31 P CB 0.761 32.024 31.700 -0.729 0.000 0.851 32 Y N -1.373 119.012 120.300 0.142 0.000 2.387 32 Y HA 0.053 4.652 4.550 0.083 0.000 0.336 32 Y C 1.169 177.115 175.900 0.077 0.000 1.067 32 Y CA -1.042 57.117 58.100 0.097 0.000 1.114 32 Y CB 1.291 39.806 38.460 0.092 0.000 1.208 32 Y HN -0.639 7.882 8.280 -0.022 -0.255 0.458 33 N N 3.864 122.703 118.700 0.233 0.000 2.096 33 N HA -0.306 4.500 4.740 0.111 0.000 0.195 33 N C 0.858 176.425 175.510 0.094 0.000 1.017 33 N CA 2.788 55.917 53.050 0.132 0.000 0.870 33 N CB 0.017 38.567 38.487 0.106 0.000 1.024 33 N HN 0.607 9.145 8.380 0.264 0.000 0.434 34 R N -2.634 117.923 120.500 0.094 0.000 2.334 34 R HA 0.162 4.515 4.340 0.021 0.000 0.220 34 R C -1.002 175.272 176.300 -0.043 0.000 0.917 34 R CA -0.910 55.208 56.100 0.030 0.000 1.073 34 R CB 0.069 30.385 30.300 0.027 0.000 1.056 34 R HN 0.030 8.373 8.270 0.122 0.000 0.506 35 D N -0.689 119.700 120.400 -0.019 0.000 2.417 35 D HA -0.168 4.408 4.640 -0.306 -0.119 0.250 35 D C 0.958 177.008 176.300 -0.416 0.000 1.166 35 D CA 1.652 55.529 54.000 -0.205 0.000 0.881 35 D CB -0.350 40.456 40.800 0.009 0.000 1.164 35 D HN -0.627 7.731 8.370 0.068 0.052 0.467 36 G N 3.656 111.901 108.800 -0.925 0.000 2.175 36 G HA2 -0.334 2.982 3.960 -1.072 0.000 0.244 36 G HA3 -0.334 3.364 3.960 -0.436 0.000 0.244 36 G C -0.144 174.635 174.900 -0.201 0.000 0.982 36 G CA 0.183 44.866 45.100 -0.695 0.000 0.641 36 G HN 0.600 8.047 8.290 -1.405 0.000 0.527 37 V N -1.505 118.310 119.914 -0.166 0.000 3.133 37 V HA 0.244 4.406 4.120 0.069 0.000 0.305 37 V C -0.554 175.551 176.094 0.019 0.000 1.084 37 V CA -1.428 60.872 62.300 0.000 0.000 1.089 37 V CB 0.784 32.594 31.823 -0.022 0.000 1.073 37 V HN -0.748 7.243 8.190 -0.240 0.055 0.477 38 V N 1.504 121.402 119.914 -0.028 0.000 2.599 38 V HA -0.217 3.868 4.120 -0.356 -0.179 0.300 38 V C -0.103 175.993 176.094 0.003 0.000 1.034 38 V CA 1.675 63.886 62.300 -0.149 0.000 1.115 38 V CB -0.540 31.193 31.823 -0.149 0.000 0.934 38 V HN 0.055 8.242 8.190 -0.005 0.000 0.485 39 F N 8.946 128.834 119.950 -0.103 0.000 2.421 39 F HA 0.082 4.707 4.527 -0.036 -0.120 0.358 39 F C -0.343 175.453 175.800 -0.006 0.000 1.115 39 F CA -0.719 57.258 58.000 -0.037 0.000 1.160 39 F CB 1.798 40.786 39.000 -0.021 0.000 1.123 39 F HN -0.478 7.921 8.300 0.166 0.000 0.508 40 E N 7.632 127.568 120.200 -0.440 0.000 2.158 40 E HA -0.214 4.062 4.350 -0.124 0.000 0.191 40 E C -0.455 175.983 176.600 -0.270 0.000 0.982 40 E CA 1.724 57.961 56.400 -0.270 0.000 0.823 40 E CB 0.093 29.637 29.700 -0.260 0.000 0.766 40 E HN 0.406 8.373 8.360 -0.655 0.000 0.468 41 N N -4.034 114.271 118.700 -0.658 0.000 2.776 41 N HA -0.265 4.194 4.740 -0.469 0.000 0.249 41 N C 0.973 176.377 175.510 -0.178 0.000 1.111 41 N CA 0.423 53.261 53.050 -0.352 0.000 0.711 41 N CB -0.640 37.838 38.487 -0.014 0.000 1.065 41 N HN 0.045 7.682 8.380 -1.238 0.000 0.556 42 R N -1.773 118.601 120.500 -0.209 0.000 2.189 42 R HA -0.164 4.131 4.340 -0.075 0.000 0.223 42 R C 0.848 177.115 176.300 -0.055 0.000 1.092 42 R CA 1.795 57.833 56.100 -0.103 0.000 0.989 42 R CB -0.627 29.614 30.300 -0.097 0.000 0.876 42 R HN 0.371 8.450 8.270 -0.297 0.013 0.457 43 E N -2.525 117.647 120.200 -0.046 0.000 2.502 43 E HA -0.012 4.351 4.350 0.022 0.000 0.194 43 E C -1.071 175.550 176.600 0.036 0.000 1.062 43 E CA -0.254 56.160 56.400 0.024 0.000 0.867 43 E CB -0.780 28.974 29.700 0.091 0.000 0.888 43 E HN -0.152 8.134 8.360 -0.086 0.023 0.510 44 S N -3.054 112.653 115.700 0.011 0.000 3.641 44 S HA -0.364 4.106 4.470 -0.001 0.000 0.346 44 S C -0.065 174.551 174.600 0.027 0.000 1.074 44 S CA 0.874 59.081 58.200 0.012 0.000 1.026 44 S CB -1.072 62.136 63.200 0.012 0.000 0.908 44 S HN -0.436 7.696 8.310 -0.014 0.169 0.479 45 R N -2.176 118.362 120.500 0.063 0.000 2.200 45 R HA -0.103 4.300 4.340 0.105 0.000 0.208 45 R C 0.136 176.400 176.300 -0.062 0.000 1.033 45 R CA 1.358 57.523 56.100 0.108 0.000 1.000 45 R CB 0.726 31.226 30.300 0.334 0.000 0.906 45 R HN -0.298 8.084 8.270 0.087 -0.059 0.462 46 L N -1.096 119.971 121.223 -0.261 0.000 2.331 46 L HA 0.421 4.477 4.340 -0.474 0.000 0.268 46 L C -2.466 174.292 176.870 -0.187 0.000 1.015 46 L CA -3.209 51.346 54.840 -0.476 0.000 0.807 46 L CB 0.284 41.697 42.059 -1.076 0.000 1.293 46 L HN -0.718 7.650 8.230 -0.213 -0.266 0.451 47 P HA -0.055 4.370 4.420 0.010 0.000 0.267 47 P C -1.397 175.947 177.300 0.074 0.000 1.200 47 P CA -0.134 62.982 63.100 0.027 0.000 0.772 47 P CB 0.649 32.393 31.700 0.072 0.000 0.855 48 K N 3.456 123.872 120.400 0.026 0.000 2.379 48 K HA -0.184 4.167 4.320 0.051 0.000 0.284 48 K C -0.716 175.848 176.600 -0.060 0.000 1.044 48 K CA 0.941 57.236 56.287 0.014 0.000 0.974 48 K CB -0.025 32.474 32.500 -0.003 0.000 0.962 48 K HN 0.191 8.449 8.250 0.012 0.000 0.474 49 K N 3.840 124.184 120.400 -0.094 0.000 2.318 49 K HA 0.150 4.302 4.320 -0.280 0.000 0.265 49 K C -0.298 176.218 176.600 -0.139 0.000 1.055 49 K CA -1.165 54.947 56.287 -0.291 0.000 0.896 49 K CB 1.330 33.299 32.500 -0.885 0.000 1.479 49 K HN 0.065 8.313 8.250 -0.003 0.000 0.449 50 G N 0.445 109.168 108.800 -0.129 0.000 2.562 50 G HA2 -0.169 3.783 3.960 -0.012 0.000 0.233 50 G HA3 -0.169 3.797 3.960 0.011 0.000 0.233 50 G C -0.119 174.800 174.900 0.033 0.000 1.266 50 G CA -0.328 44.764 45.100 -0.015 0.000 0.852 50 G HN 0.070 8.252 8.290 -0.179 0.000 0.581 51 N N 1.528 120.246 118.700 0.030 0.000 2.395 51 N HA -0.362 4.401 4.740 0.039 0.000 0.246 51 N C 1.159 176.690 175.510 0.034 0.000 1.246 51 N CA 1.063 54.132 53.050 0.031 0.000 0.879 51 N CB -0.065 38.429 38.487 0.012 0.000 1.098 51 N HN 0.075 8.466 8.380 0.019 0.000 0.444 52 G N 0.631 109.437 108.800 0.010 0.000 2.175 52 G HA2 -0.457 3.422 3.960 -0.135 0.000 0.265 52 G HA3 -0.457 3.484 3.960 -0.030 0.000 0.265 52 G C -0.381 174.478 174.900 -0.068 0.000 0.979 52 G CA 1.165 46.231 45.100 -0.056 0.000 0.663 52 G HN 0.549 8.843 8.290 0.008 0.000 0.533 53 Y N 0.522 120.733 120.300 -0.148 0.000 2.314 53 Y HA -0.348 4.102 4.550 -0.166 0.000 0.293 53 Y C -0.876 174.866 175.900 -0.264 0.000 1.129 53 Y CA 2.888 60.841 58.100 -0.246 0.000 1.201 53 Y CB 0.908 39.113 38.460 -0.425 0.000 0.999 53 Y HN -0.947 7.367 8.280 0.131 0.044 0.541 54 Y N -5.314 115.035 120.300 0.083 0.000 2.387 54 Y HA 0.708 5.537 4.550 0.084 -0.229 0.330 54 Y C 0.030 175.834 175.900 -0.161 0.000 1.133 54 Y CA -1.739 56.401 58.100 0.066 0.000 1.152 54 Y CB 2.096 40.686 38.460 0.217 0.000 1.215 54 Y HN -0.482 7.913 8.280 0.192 0.000 0.466 55 H N 0.716 119.925 119.070 0.231 0.000 2.747 55 H HA 0.662 5.403 4.556 0.066 -0.145 0.371 55 H C -1.070 174.244 175.328 -0.023 0.000 1.161 55 H CA -1.428 54.657 56.048 0.063 0.000 1.167 55 H CB 4.178 33.916 29.762 -0.039 0.000 1.732 55 H HN 0.164 8.707 8.280 0.438 0.000 0.544 56 E N -1.666 118.449 120.200 -0.141 0.000 2.263 56 E HA 0.971 5.518 4.350 0.036 -0.175 0.264 56 E C -1.755 174.482 176.600 -0.605 0.000 0.923 56 E CA -2.393 53.919 56.400 -0.146 0.000 0.802 56 E CB 3.343 33.079 29.700 0.061 0.000 1.228 56 E HN 0.264 8.515 8.360 -0.181 0.000 0.417 57 F N -2.037 117.941 119.950 0.047 0.000 2.591 57 F HA 0.323 4.974 4.527 0.008 -0.118 0.309 57 F C -0.278 175.572 175.800 0.083 0.000 1.098 57 F CA -1.175 56.845 58.000 0.033 0.000 0.937 57 F CB 4.208 43.209 39.000 0.003 0.000 1.250 57 F HN 0.435 8.853 8.300 0.197 0.000 0.447 58 T N 4.847 119.569 114.554 0.280 0.000 2.884 58 T HA 0.120 4.552 4.350 0.136 0.000 0.298 58 T C -0.643 174.213 174.700 0.261 0.000 0.998 58 T CA 1.552 63.782 62.100 0.217 0.000 1.124 58 T CB 0.581 69.569 68.868 0.200 0.000 0.931 58 T HN 0.182 8.910 8.240 0.301 -0.307 0.531 59 V N 7.670 127.696 119.914 0.187 0.000 2.448 59 V HA 0.105 4.360 4.120 0.225 0.000 0.295 59 V C -0.970 175.200 176.094 0.128 0.000 1.025 59 V CA -2.022 60.401 62.300 0.205 0.000 0.859 59 V CB 1.971 33.971 31.823 0.296 0.000 0.988 59 V HN -0.130 8.140 8.190 0.134 0.000 0.431 60 V N 5.819 125.812 119.914 0.132 0.000 2.599 60 V HA -0.152 3.968 4.120 -0.000 0.000 0.300 60 V C -0.184 175.950 176.094 0.066 0.000 1.034 60 V CA 1.163 63.505 62.300 0.071 0.000 1.115 60 V CB 0.110 32.004 31.823 0.117 0.000 0.934 60 V HN 0.246 8.539 8.190 0.173 0.000 0.485 61 T N 9.272 123.844 114.554 0.030 0.000 2.770 61 T HA 0.353 4.737 4.350 0.056 0.000 0.297 61 T C -1.215 173.501 174.700 0.027 0.000 0.997 61 T CA -2.018 60.104 62.100 0.036 0.000 0.949 61 T CB -0.034 68.845 68.868 0.018 0.000 0.941 61 T HN 0.347 8.587 8.240 -0.001 0.000 0.457 68 G N -1.132 107.647 108.800 -0.035 0.000 2.693 68 G HA2 -0.183 3.780 3.960 0.004 0.000 0.226 68 G HA3 -0.183 3.761 3.960 -0.027 0.000 0.226 68 G C 0.343 175.251 174.900 0.013 0.000 1.354 68 G CA 0.065 45.158 45.100 -0.011 0.000 0.873 68 G HN 0.136 8.413 8.290 -0.021 0.000 0.562 69 T N -0.050 114.484 114.554 -0.033 0.000 3.003 69 T HA 0.194 4.481 4.350 -0.106 0.000 0.261 69 T C 0.187 174.689 174.700 -0.331 0.000 1.003 69 T CA -0.706 61.312 62.100 -0.136 0.000 0.917 69 T CB 1.626 70.467 68.868 -0.045 0.000 1.084 69 T HN 0.234 8.450 8.240 -0.040 0.000 0.522 70 R N 2.415 122.801 120.500 -0.191 0.000 2.357 70 R HA 0.394 4.649 4.340 -0.418 -0.166 0.296 70 R C -1.064 175.157 176.300 -0.132 0.000 1.052 70 R CA 0.505 56.476 56.100 -0.215 0.000 0.988 70 R CB 1.003 31.326 30.300 0.039 0.000 1.025 70 R HN -0.664 7.544 8.270 -0.103 0.000 0.469 71 R N 1.311 121.697 120.500 -0.190 0.000 2.698 71 R HA 0.852 5.409 4.340 0.077 -0.171 0.275 71 R C -2.037 174.359 176.300 0.160 0.000 1.001 71 R CA -2.242 53.849 56.100 -0.015 0.000 0.896 71 R CB 4.198 34.434 30.300 -0.107 0.000 1.218 71 R HN 0.376 8.411 8.270 -0.391 0.000 0.462 72 V N 2.034 122.111 119.914 0.272 0.000 2.513 72 V HA 0.775 5.299 4.120 0.357 -0.189 0.299 72 V C -1.549 174.723 176.094 0.296 0.000 1.035 72 V CA -1.974 60.520 62.300 0.324 0.000 0.889 72 V CB 2.647 34.648 31.823 0.297 0.000 0.988 72 V HN 0.345 8.706 8.190 0.284 0.000 0.440 73 V N 6.463 126.523 119.914 0.244 0.000 2.448 73 V HA 0.719 5.154 4.120 0.194 -0.199 0.295 73 V C -0.268 176.014 176.094 0.315 0.000 1.025 73 V CA -2.074 60.321 62.300 0.158 0.000 0.859 73 V CB 2.577 34.212 31.823 -0.313 0.000 0.988 73 V HN 0.508 8.865 8.190 0.279 0.000 0.431 74 T N 3.727 118.508 114.554 0.379 0.000 2.929 74 T HA 0.770 5.460 4.350 0.268 -0.179 0.284 74 T C -0.164 174.755 174.700 0.365 0.000 1.014 74 T CA -2.833 59.463 62.100 0.328 0.000 1.051 74 T CB 2.310 71.336 68.868 0.263 0.000 1.028 74 T HN 0.303 8.804 8.240 0.435 0.000 0.485 75 G N -0.255 108.687 108.800 0.237 0.000 2.491 75 G HA2 0.396 4.223 3.960 -0.222 0.000 0.327 75 G HA3 0.396 4.575 3.960 0.147 -0.131 0.327 75 G C -0.093 174.574 174.900 -0.389 0.000 1.189 75 G CA -1.542 43.528 45.100 -0.050 0.000 0.956 75 G HN -0.042 8.366 8.290 0.197 0.000 0.491 76 G N -1.669 106.459 108.800 -1.120 0.000 2.744 76 G HA2 -0.079 3.523 3.960 -0.596 0.000 0.211 76 G HA3 -0.079 3.194 3.960 -1.145 0.000 0.211 76 G C 0.077 174.623 174.900 -0.590 0.000 1.143 76 G CA 1.592 46.176 45.100 -0.860 0.000 0.788 76 G HN 0.528 7.489 8.290 -2.215 0.000 0.534 77 Y N -0.683 119.541 120.300 -0.126 0.000 2.612 77 Y HA 0.215 4.748 4.550 -0.028 0.000 0.250 77 Y C -0.123 175.763 175.900 -0.023 0.000 1.175 77 Y CA -0.691 57.395 58.100 -0.024 0.000 1.205 77 Y CB 0.030 38.517 38.460 0.045 0.000 1.201 77 Y HN -0.329 8.196 8.280 0.013 -0.237 0.532 78 G N -2.616 106.214 108.800 0.049 0.000 2.179 78 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.220 78 G HA3 -0.392 3.587 3.960 0.032 0.000 0.220 78 G C -1.085 173.824 174.900 0.016 0.000 0.990 78 G CA -0.217 44.899 45.100 0.026 0.000 0.646 78 G HN -0.644 7.639 8.290 -0.011 0.000 0.517 79 E N 0.167 120.392 120.200 0.042 0.000 2.437 79 E HA -0.201 4.092 4.350 -0.095 0.000 0.263 79 E C -0.989 175.541 176.600 -0.118 0.000 1.030 79 E CA 1.222 57.591 56.400 -0.052 0.000 0.934 79 E CB 0.315 30.033 29.700 0.029 0.000 0.943 79 E HN -0.155 8.260 8.360 0.093 0.000 0.444 80 Q N 0.597 120.220 119.800 -0.295 0.000 2.347 80 Q HA 0.753 5.218 4.340 -0.042 -0.151 0.271 80 Q C -0.986 174.799 176.000 -0.359 0.000 1.064 80 Q CA -1.078 54.614 55.803 -0.185 0.000 0.800 80 Q CB 4.318 33.012 28.738 -0.073 0.000 1.304 80 Q HN 0.409 8.459 8.270 -0.367 0.000 0.438 81 Y N 0.599 120.977 120.300 0.129 0.000 2.462 81 Y HA 0.546 5.366 4.550 0.198 -0.152 0.346 81 Y C -1.505 174.586 175.900 0.318 0.000 0.976 81 Y CA -2.030 56.178 58.100 0.180 0.000 1.044 81 Y CB 4.111 42.584 38.460 0.022 0.000 1.230 81 Y HN 0.619 9.040 8.280 0.236 0.000 0.455 82 W N 3.530 125.004 121.300 0.291 0.000 2.529 82 W HA 0.473 5.207 4.660 0.124 0.000 0.321 82 W C -2.273 174.307 176.519 0.103 0.000 1.047 82 W CA -1.947 55.491 57.345 0.155 0.000 1.216 82 W CB 3.411 32.918 29.460 0.078 0.000 1.357 82 W HN 0.874 9.425 8.180 0.619 0.000 0.489 83 S N 6.078 121.390 115.700 -0.646 0.000 2.733 83 S HA 0.575 4.444 4.470 -1.002 0.000 0.307 83 S C -1.312 172.444 174.600 -1.408 0.000 1.127 83 S CA -4.416 53.165 58.200 -1.032 0.000 1.097 83 S CB 1.514 64.141 63.200 -0.954 0.000 1.003 83 S HN 0.321 8.322 8.310 -0.515 0.000 0.477 84 P HA -0.007 3.719 4.420 -1.157 0.000 0.223 84 P C -0.503 176.478 177.300 -0.532 0.000 1.151 84 P CA 1.034 63.560 63.100 -0.957 0.000 0.787 84 P CB 0.254 31.660 31.700 -0.490 0.000 0.788 85 D N -6.485 113.597 120.400 -0.531 0.000 2.706 85 D HA 0.129 4.554 4.640 -0.357 0.000 0.227 85 D C 0.256 176.296 176.300 -0.432 0.000 1.233 85 D CA -1.439 52.340 54.000 -0.368 0.000 0.768 85 D CB 1.285 41.972 40.800 -0.187 0.000 1.490 85 D HN -0.883 7.074 8.370 -0.622 0.040 0.458 86 H N 2.153 120.991 119.070 -0.386 0.000 2.352 86 H HA -0.241 3.988 4.556 -0.545 0.000 0.299 86 H C 0.338 175.161 175.328 -0.841 0.000 1.097 86 H CA 3.403 59.086 56.048 -0.610 0.000 1.311 86 H CB 0.388 29.766 29.762 -0.639 0.000 1.377 86 H HN 0.324 8.528 8.280 -0.128 0.000 0.504 87 Y N -2.874 117.407 120.300 -0.031 0.000 2.751 87 Y HA 0.017 4.533 4.550 -0.058 0.000 0.289 87 Y C -1.286 174.553 175.900 -0.101 0.000 1.110 87 Y CA -0.996 57.070 58.100 -0.056 0.000 1.251 87 Y CB -1.405 37.041 38.460 -0.024 0.000 1.178 87 Y HN -0.452 7.750 8.280 -0.130 0.000 0.540 88 A N 0.425 123.151 122.820 -0.156 0.000 2.294 88 A HA 0.365 4.632 4.320 -0.088 0.000 0.330 88 A C -1.261 176.182 177.584 -0.236 0.000 1.133 88 A CA -0.627 51.306 52.037 -0.172 0.000 0.836 88 A CB 1.394 20.249 19.000 -0.241 0.000 1.190 88 A HN -0.394 7.512 8.150 -0.279 0.077 0.492 89 T N 0.465 114.934 114.554 -0.142 0.000 2.884 89 T HA -0.009 4.291 4.350 -0.083 0.000 0.298 89 T C 0.310 174.918 174.700 -0.152 0.000 0.998 89 T CA -0.069 61.976 62.100 -0.092 0.000 1.124 89 T CB 0.521 69.398 68.868 0.015 0.000 0.931 89 T HN -0.152 8.031 8.240 -0.095 0.000 0.531 90 F N 5.727 125.631 119.950 -0.076 0.000 2.626 90 F HA -0.160 4.457 4.527 -0.112 -0.156 0.354 90 F C -0.488 175.340 175.800 0.046 0.000 1.168 90 F CA 1.847 59.810 58.000 -0.062 0.000 1.368 90 F CB 0.719 39.655 39.000 -0.108 0.000 1.092 90 F HN 0.244 8.583 8.300 0.066 0.000 0.612 91 Q N -0.784 119.219 119.800 0.337 0.000 2.340 91 Q HA 0.416 5.061 4.340 0.268 -0.145 0.268 91 Q C -1.119 175.112 176.000 0.383 0.000 1.031 91 Q CA -1.374 54.622 55.803 0.322 0.000 0.804 91 Q CB 3.620 32.551 28.738 0.322 0.000 1.286 91 Q HN 0.252 8.738 8.270 0.359 0.000 0.448 92 E N 5.580 125.961 120.200 0.301 0.000 2.290 92 E HA 0.031 4.449 4.350 0.114 0.000 0.277 92 E C -1.052 175.585 176.600 0.062 0.000 1.035 92 E CA -0.040 56.455 56.400 0.160 0.000 0.873 92 E CB 1.480 31.264 29.700 0.141 0.000 1.029 92 E HN 0.253 8.773 8.360 0.266 0.000 0.419 93 I N 7.784 128.344 120.570 -0.017 0.000 2.416 93 I HA 0.043 4.400 4.170 0.008 -0.182 0.288 93 I C -0.815 175.272 176.117 -0.049 0.000 1.051 93 I CA 0.223 61.511 61.300 -0.020 0.000 1.375 93 I CB 0.421 38.404 38.000 -0.028 0.000 1.407 93 I HN -0.052 8.103 8.210 -0.093 0.000 0.516 94 D N 8.767 129.149 120.400 -0.029 0.000 2.359 94 D HA 0.328 4.947 4.640 -0.036 0.000 0.230 94 D C -0.736 175.541 176.300 -0.037 0.000 1.118 94 D CA -3.384 50.597 54.000 -0.031 0.000 0.844 94 D CB 2.273 43.064 40.800 -0.016 0.000 1.059 94 D HN 0.018 8.377 8.370 -0.018 0.000 0.493 95 P HA 0.049 4.439 4.420 -0.050 0.000 0.236 95 P C 0.597 177.875 177.300 -0.037 0.000 1.177 95 P CA 1.023 64.097 63.100 -0.044 0.000 0.773 95 P CB 0.634 32.308 31.700 -0.042 0.000 0.878 96 R N -2.741 117.741 120.500 -0.030 0.000 2.300 96 R HA 0.029 4.354 4.340 -0.025 0.000 0.199 96 R C 0.136 176.421 176.300 -0.024 0.000 0.920 96 R CA 0.482 56.567 56.100 -0.025 0.000 1.046 96 R CB 0.319 30.608 30.300 -0.020 0.000 0.984 96 R HN -0.377 8.054 8.270 -0.028 -0.178 0.493 97 c N 0.000 118.584 118.600 -0.027 0.000 2.653 97 c HA 0.000 4.556 4.570 -0.023 0.000 0.325 97 c CA 0.000 56.314 56.329 -0.025 0.000 1.963 97 c CB 0.000 42.499 42.510 -0.018 0.000 2.134 97 c HN 0.000 8.213 8.230 -0.029 0.000 0.568