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 2a7o_1_A DATA FIRST_RESID 10 DATA SEQUENCE TSSELAKKSK EVFRKEMSQF IVQCLNPYRK PDCKVGRITT TEDFKHLARK DATA SEQUENCE LTHGVMNKEL KYCKNPEDLE CNENVKHKTK EYIKKYMQKF GAVYKPKEDT 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 10 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 10 T C 0.000 174.694 174.700 -0.011 0.000 1.109 10 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 10 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 11 S N 2.050 117.742 115.700 -0.014 0.000 2.593 11 S HA 0.163 4.623 4.470 -0.016 0.000 0.217 11 S C 1.395 175.987 174.600 -0.014 0.000 0.966 11 S CA 0.822 59.012 58.200 -0.017 0.000 0.914 11 S CB -0.653 62.534 63.200 -0.022 0.000 0.776 11 S HN 0.074 8.375 8.310 -0.014 0.000 0.523 12 S N 1.799 117.493 115.700 -0.011 0.000 2.357 12 S HA -0.197 4.267 4.470 -0.010 0.000 0.221 12 S C 1.439 176.036 174.600 -0.004 0.000 1.031 12 S CA 2.939 61.134 58.200 -0.008 0.000 0.982 12 S CB -0.146 63.050 63.200 -0.007 0.000 0.853 12 S HN -0.006 8.252 8.310 -0.010 0.046 0.458 13 E N 1.953 122.151 120.200 -0.003 0.000 2.170 13 E HA -0.121 4.230 4.350 0.002 0.000 0.191 13 E C 2.055 178.655 176.600 0.001 0.000 0.981 13 E CA 1.490 57.890 56.400 0.000 0.000 0.830 13 E CB -0.633 29.067 29.700 0.000 0.000 0.775 13 E HN -0.556 7.802 8.360 -0.004 0.000 0.470 14 L N -0.263 120.958 121.223 -0.003 0.000 2.079 14 L HA -0.305 4.034 4.340 -0.000 0.000 0.210 14 L C 1.569 178.439 176.870 -0.001 0.000 1.081 14 L CA 2.866 57.704 54.840 -0.003 0.000 0.752 14 L CB -0.043 42.010 42.059 -0.010 0.000 0.896 14 L HN 0.245 8.472 8.230 -0.005 0.000 0.433 15 A N -4.309 118.509 122.820 -0.003 0.000 2.072 15 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 15 A C 1.780 179.373 177.584 0.014 0.000 1.156 15 A CA 2.250 54.287 52.037 -0.001 0.000 0.701 15 A CB -0.590 18.403 19.000 -0.012 0.000 0.816 15 A HN -0.480 7.626 8.150 -0.006 0.041 0.458 16 K N -0.840 119.567 120.400 0.012 0.000 2.063 16 K HA -0.293 4.039 4.320 0.020 0.000 0.208 16 K C 2.601 179.216 176.600 0.025 0.000 1.048 16 K CA 2.853 59.151 56.287 0.017 0.000 0.928 16 K CB -0.550 31.957 32.500 0.012 0.000 0.713 16 K HN -0.526 7.573 8.250 0.007 0.155 0.442 17 K N -2.137 118.276 120.400 0.022 0.000 2.186 17 K HA -0.057 4.279 4.320 0.027 0.000 0.202 17 K C 2.445 179.069 176.600 0.040 0.000 1.052 17 K CA 1.685 57.987 56.287 0.026 0.000 0.965 17 K CB -0.474 32.037 32.500 0.019 0.000 0.746 17 K HN -0.588 7.669 8.250 0.016 0.002 0.457 18 S N 0.140 115.863 115.700 0.038 0.000 2.406 18 S HA -0.207 4.297 4.470 0.057 0.000 0.228 18 S C 1.908 176.578 174.600 0.118 0.000 1.020 18 S CA 3.409 61.641 58.200 0.054 0.000 0.965 18 S CB -0.288 62.920 63.200 0.014 0.000 0.798 18 S HN 0.167 8.288 8.310 0.025 0.204 0.488 19 K N 0.298 120.764 120.400 0.110 0.000 2.062 19 K HA -0.276 4.246 4.320 0.336 0.000 0.205 19 K C 2.103 178.791 176.600 0.146 0.000 1.051 19 K CA 3.675 60.073 56.287 0.185 0.000 0.941 19 K CB -0.030 32.542 32.500 0.119 0.000 0.719 19 K HN 0.297 8.479 8.250 0.068 0.109 0.440 20 E N -0.863 119.384 120.200 0.078 0.000 2.072 20 E HA -0.311 4.052 4.350 0.021 0.000 0.191 20 E C 2.446 179.065 176.600 0.032 0.000 0.985 20 E CA 2.826 59.250 56.400 0.039 0.000 0.801 20 E CB -0.658 29.059 29.700 0.028 0.000 0.750 20 E HN -0.753 7.648 8.360 0.068 0.000 0.452 21 V N 0.283 120.233 119.914 0.060 0.000 2.295 21 V HA -0.376 3.765 4.120 0.034 0.000 0.246 21 V C 1.903 178.045 176.094 0.080 0.000 1.049 21 V CA 3.510 65.846 62.300 0.059 0.000 1.024 21 V CB -0.940 30.920 31.823 0.062 0.000 0.648 21 V HN -0.079 8.152 8.190 0.068 0.000 0.447 22 F N 1.611 121.553 119.950 -0.013 0.000 2.069 22 F HA -0.256 4.254 4.527 -0.028 0.000 0.298 22 F C 1.252 177.044 175.800 -0.014 0.000 1.113 22 F CA 2.859 60.846 58.000 -0.023 0.000 1.214 22 F CB -0.321 38.658 39.000 -0.034 0.000 0.978 22 F HN 0.484 8.813 8.300 0.247 0.120 0.474 23 R N -2.176 118.042 120.500 -0.471 0.000 2.120 23 R HA -0.393 3.338 4.340 -1.014 0.000 0.234 23 R C 2.188 178.314 176.300 -0.290 0.000 1.123 23 R CA 2.787 58.550 56.100 -0.562 0.000 0.975 23 R CB -1.062 29.071 30.300 -0.278 0.000 0.866 23 R HN 0.515 8.611 8.270 -0.097 0.116 0.446 24 K N 0.202 120.514 120.400 -0.147 0.000 2.031 24 K HA -0.283 3.997 4.320 -0.065 0.000 0.205 24 K C 1.881 178.450 176.600 -0.052 0.000 1.049 24 K CA 3.333 59.578 56.287 -0.071 0.000 0.939 24 K CB -0.126 32.361 32.500 -0.023 0.000 0.717 24 K HN -0.195 7.872 8.250 -0.107 0.118 0.438 25 E N -0.558 119.617 120.200 -0.041 0.000 2.038 25 E HA -0.371 4.002 4.350 0.038 0.000 0.195 25 E C 2.513 179.126 176.600 0.020 0.000 1.000 25 E CA 2.972 59.379 56.400 0.012 0.000 0.803 25 E CB -0.302 29.419 29.700 0.035 0.000 0.750 25 E HN 0.088 8.421 8.360 -0.044 0.000 0.448 26 M N 0.592 120.139 119.600 -0.088 0.000 2.175 26 M HA -0.171 4.351 4.480 0.071 0.000 0.264 26 M C 2.037 178.328 176.300 -0.015 0.000 1.063 26 M CA 1.361 56.618 55.300 -0.072 0.000 1.119 26 M CB -0.614 31.778 32.600 -0.346 0.000 1.377 26 M HN 0.533 8.711 8.290 -0.187 0.000 0.415 27 S N 1.422 117.066 115.700 -0.093 0.000 2.382 27 S HA -0.205 4.216 4.470 -0.082 0.000 0.228 27 S C 2.651 177.248 174.600 -0.006 0.000 1.027 27 S CA 3.465 61.625 58.200 -0.066 0.000 0.991 27 S CB -0.748 62.404 63.200 -0.080 0.000 0.823 27 S HN -0.025 8.009 8.310 -0.159 0.181 0.469 28 Q N 1.404 121.226 119.800 0.037 0.000 2.083 28 Q HA -0.211 4.164 4.340 0.059 0.000 0.198 28 Q C 2.495 178.561 176.000 0.109 0.000 0.969 28 Q CA 2.661 58.507 55.803 0.072 0.000 0.838 28 Q CB -0.215 28.569 28.738 0.076 0.000 0.900 28 Q HN -0.186 8.005 8.270 0.024 0.093 0.436 29 F N 2.336 122.282 119.950 -0.007 0.000 2.102 29 F HA -0.345 4.198 4.527 0.026 0.000 0.298 29 F C 2.184 177.983 175.800 -0.001 0.000 1.105 29 F CA 3.736 61.741 58.000 0.009 0.000 1.239 29 F CB 0.236 39.245 39.000 0.015 0.000 0.991 29 F HN 0.287 8.627 8.300 0.255 0.113 0.474 30 I N -0.074 120.536 120.570 0.067 0.000 2.226 30 I HA -0.648 3.442 4.170 -0.133 0.000 0.245 30 I C 1.658 177.675 176.117 -0.167 0.000 1.100 30 I CA 4.332 65.584 61.300 -0.080 0.000 1.374 30 I CB -0.234 37.733 38.000 -0.055 0.000 1.057 30 I HN 0.634 8.847 8.210 0.204 0.120 0.413 31 V N 0.807 120.653 119.914 -0.114 0.000 2.282 31 V HA -0.688 3.254 4.120 -0.296 0.000 0.249 31 V C 1.771 177.931 176.094 0.110 0.000 1.057 31 V CA 4.996 67.276 62.300 -0.033 0.000 1.032 31 V CB -0.372 31.522 31.823 0.117 0.000 0.645 31 V HN 0.376 8.407 8.190 -0.066 0.119 0.447 32 Q N 0.114 119.919 119.800 0.008 0.000 2.096 32 Q HA -0.306 4.064 4.340 0.049 0.000 0.204 32 Q C 2.115 178.079 176.000 -0.059 0.000 0.982 32 Q CA 3.247 59.035 55.803 -0.025 0.000 0.850 32 Q CB -0.051 28.619 28.738 -0.113 0.000 0.901 32 Q HN -0.140 8.050 8.270 -0.023 0.067 0.422 33 C N -3.014 116.176 119.300 -0.183 0.000 2.440 33 C HA -0.246 4.146 4.460 -0.113 0.000 0.278 33 C C 1.166 176.220 174.990 0.107 0.000 1.295 33 C CA 4.131 63.074 59.018 -0.126 0.000 1.738 33 C CB 0.554 28.132 27.740 -0.270 0.000 1.987 33 C HN -0.037 7.943 8.230 -0.290 0.075 0.492 34 L N -2.924 118.333 121.223 0.057 0.000 2.313 34 L HA -0.157 4.285 4.340 0.170 0.000 0.214 34 L C 2.220 179.400 176.870 0.516 0.000 1.119 34 L CA 1.655 56.599 54.840 0.173 0.000 0.809 34 L CB -0.348 41.559 42.059 -0.252 0.000 0.933 34 L HN 0.089 8.097 8.230 -0.056 0.188 0.449 35 N N 0.988 119.951 118.700 0.439 0.000 2.089 35 N HA -0.248 4.662 4.740 0.284 0.000 0.198 35 N C -0.343 175.260 175.510 0.155 0.000 1.017 35 N CA 4.937 58.147 53.050 0.267 0.000 0.880 35 N CB -1.904 36.660 38.487 0.128 0.000 1.042 35 N HN 0.162 8.669 8.380 0.351 0.084 0.446 36 P HA -0.059 4.334 4.420 -0.045 0.000 0.226 36 P C 0.234 177.479 177.300 -0.092 0.000 1.153 36 P CA 1.806 64.875 63.100 -0.052 0.000 0.777 36 P CB -0.328 31.267 31.700 -0.175 0.000 0.794 37 Y N -1.759 118.577 120.300 0.060 0.000 2.420 37 Y HA -0.004 4.571 4.550 0.042 0.000 0.292 37 Y C 2.206 178.156 175.900 0.084 0.000 1.119 37 Y CA 1.976 60.114 58.100 0.063 0.000 1.229 37 Y CB 0.311 38.803 38.460 0.053 0.000 1.026 37 Y HN -0.193 8.153 8.280 0.414 0.182 0.554 38 R N -3.719 116.930 120.500 0.248 0.000 2.310 38 R HA 0.036 4.630 4.340 0.185 -0.143 0.202 38 R C -0.811 175.518 176.300 0.047 0.000 0.933 38 R CA 0.090 56.280 56.100 0.151 0.000 1.054 38 R CB -0.155 30.189 30.300 0.073 0.000 0.985 38 R HN -0.857 7.553 8.270 0.279 0.028 0.489 39 K N 0.592 121.011 120.400 0.032 0.000 2.270 39 K HA 0.201 4.511 4.320 -0.018 0.000 0.276 39 K C -0.017 176.584 176.600 0.001 0.000 1.023 39 K CA -3.170 53.114 56.287 -0.005 0.000 0.955 39 K CB -0.749 31.736 32.500 -0.025 0.000 0.975 39 K HN -0.936 7.254 8.250 0.052 0.091 0.471 40 P HA -0.123 4.299 4.420 0.005 0.000 0.228 40 P C -0.628 176.669 177.300 -0.005 0.000 1.151 40 P CA 1.639 64.737 63.100 -0.003 0.000 0.770 40 P CB 0.094 31.788 31.700 -0.009 0.000 0.786 41 D N -3.447 116.945 120.400 -0.014 0.000 2.402 41 D HA 0.044 4.676 4.640 -0.013 0.000 0.216 41 D C -0.417 175.867 176.300 -0.027 0.000 1.128 41 D CA -1.181 52.807 54.000 -0.019 0.000 0.833 41 D CB 0.048 40.834 40.800 -0.024 0.000 0.971 41 D HN -0.376 7.915 8.370 -0.018 0.068 0.503 42 C N 2.500 121.786 119.300 -0.024 0.000 2.648 42 C HA -0.113 4.297 4.460 -0.084 0.000 0.415 42 C C 0.595 175.577 174.990 -0.014 0.000 1.366 42 C CA 1.222 60.215 59.018 -0.042 0.000 1.756 42 C CB 1.456 29.182 27.740 -0.023 0.000 2.549 42 C HN -0.229 7.806 8.230 -0.012 0.188 0.597 43 K N 8.781 129.163 120.400 -0.029 0.000 2.116 43 K HA -0.134 4.188 4.320 0.003 0.000 0.203 43 K C -1.271 175.347 176.600 0.029 0.000 1.052 43 K CA 2.094 58.379 56.287 -0.004 0.000 0.952 43 K CB 0.451 32.941 32.500 -0.016 0.000 0.729 43 K HN 0.523 8.735 8.250 -0.064 0.000 0.446 44 V N -0.883 119.055 119.914 0.040 0.000 2.483 44 V HA 0.455 4.841 4.120 0.105 -0.203 0.297 44 V C -0.315 175.923 176.094 0.241 0.000 1.027 44 V CA -1.801 60.566 62.300 0.112 0.000 0.855 44 V CB 1.737 33.616 31.823 0.095 0.000 0.995 44 V HN -0.729 7.457 8.190 -0.007 0.000 0.424 45 G N 8.564 117.518 108.800 0.256 0.000 2.272 45 G HA2 -0.485 3.662 3.960 0.312 0.000 0.280 45 G HA3 -0.485 3.700 3.960 0.376 0.000 0.280 45 G C -1.556 173.532 174.900 0.313 0.000 1.067 45 G CA 0.606 45.901 45.100 0.325 0.000 0.902 45 G HN 0.851 9.149 8.290 0.200 0.112 0.500 46 R N -0.141 120.486 120.500 0.211 0.000 2.370 46 R HA -0.082 4.656 4.340 0.208 -0.273 0.309 46 R C 0.380 176.789 176.300 0.181 0.000 1.059 46 R CA -0.413 55.793 56.100 0.175 0.000 0.981 46 R CB 0.685 31.043 30.300 0.098 0.000 0.972 46 R HN 0.133 8.384 8.270 0.164 0.118 0.437 47 I N 9.170 129.875 120.570 0.225 0.000 2.452 47 I HA 0.013 4.405 4.170 0.370 0.000 0.287 47 I C 0.945 177.158 176.117 0.160 0.000 1.079 47 I CA 0.684 62.148 61.300 0.274 0.000 1.387 47 I CB 0.123 38.333 38.000 0.350 0.000 1.404 47 I HN 0.690 8.907 8.210 0.245 0.140 0.522 48 T N 6.296 120.908 114.554 0.098 0.000 2.668 48 T HA -0.261 4.097 4.350 0.014 0.000 0.262 48 T C -0.231 174.487 174.700 0.031 0.000 1.045 48 T CA 2.384 64.496 62.100 0.019 0.000 1.152 48 T CB 0.305 69.133 68.868 -0.067 0.000 0.864 48 T HN 0.507 8.802 8.240 0.091 0.000 0.419 49 T N 0.533 115.118 114.554 0.053 0.000 2.896 49 T HA 0.274 4.640 4.350 0.026 0.000 0.297 49 T C 0.180 174.946 174.700 0.109 0.000 1.108 49 T CA -1.078 61.050 62.100 0.047 0.000 1.004 49 T CB 3.189 72.064 68.868 0.010 0.000 1.159 49 T HN -0.738 7.545 8.240 0.073 0.000 0.499 50 T N 3.719 118.316 114.554 0.071 0.000 2.699 50 T HA -0.474 3.931 4.350 0.091 0.000 0.268 50 T C 1.228 176.041 174.700 0.189 0.000 1.036 50 T CA 4.730 66.888 62.100 0.098 0.000 1.147 50 T CB -0.223 68.653 68.868 0.014 0.000 0.862 50 T HN 0.562 8.818 8.240 0.028 0.000 0.446 51 E N -2.475 117.798 120.200 0.121 0.000 2.153 51 E HA -0.262 4.169 4.350 0.134 0.000 0.194 51 E C 2.132 178.830 176.600 0.164 0.000 0.988 51 E CA 3.046 59.517 56.400 0.117 0.000 0.811 51 E CB -0.729 29.001 29.700 0.050 0.000 0.746 51 E HN 0.554 8.957 8.360 0.075 0.003 0.466 52 D N 0.569 121.070 120.400 0.169 0.000 2.149 52 D HA -0.200 4.564 4.640 0.206 0.000 0.201 52 D C 1.796 178.349 176.300 0.421 0.000 0.972 52 D CA 3.953 58.103 54.000 0.251 0.000 0.835 52 D CB 0.059 40.927 40.800 0.113 0.000 0.966 52 D HN -0.609 7.724 8.370 0.136 0.118 0.476 53 F N 2.215 122.277 119.950 0.188 0.000 2.069 53 F HA -0.549 4.025 4.527 0.078 0.000 0.298 53 F C 1.092 176.938 175.800 0.077 0.000 1.113 53 F CA 4.081 62.145 58.000 0.106 0.000 1.214 53 F CB 0.216 39.256 39.000 0.066 0.000 0.978 53 F HN 0.253 8.617 8.300 0.416 0.186 0.474 54 K N -2.119 118.431 120.400 0.251 0.000 2.057 54 K HA -0.507 3.830 4.320 0.029 0.000 0.207 54 K C 1.908 178.535 176.600 0.045 0.000 1.049 54 K CA 3.871 60.231 56.287 0.121 0.000 0.931 54 K CB -0.236 32.384 32.500 0.199 0.000 0.714 54 K HN 0.313 8.813 8.250 0.417 0.000 0.440 55 H N 0.781 119.872 119.070 0.036 0.000 2.321 55 H HA -0.222 4.340 4.556 0.011 0.000 0.300 55 H C 2.144 177.474 175.328 0.004 0.000 1.087 55 H CA 3.650 59.718 56.048 0.033 0.000 1.319 55 H CB 0.219 30.029 29.762 0.080 0.000 1.379 55 H HN -0.343 8.022 8.280 0.277 0.081 0.501 56 L N -1.085 120.182 121.223 0.073 0.000 2.027 56 L HA -0.339 3.984 4.340 -0.029 0.000 0.206 56 L C 1.692 178.416 176.870 -0.242 0.000 1.074 56 L CA 2.993 57.773 54.840 -0.099 0.000 0.745 56 L CB -0.460 41.393 42.059 -0.343 0.000 0.898 56 L HN 0.388 8.628 8.230 0.195 0.107 0.433 57 A N -1.318 121.306 122.820 -0.326 0.000 1.917 57 A HA -0.443 3.683 4.320 -0.324 0.000 0.219 57 A C 1.890 179.352 177.584 -0.203 0.000 1.182 57 A CA 3.446 55.291 52.037 -0.320 0.000 0.633 57 A CB -0.799 17.961 19.000 -0.400 0.000 0.819 57 A HN 0.600 8.525 8.150 -0.376 0.000 0.448 58 R N -2.252 118.137 120.500 -0.185 0.000 2.070 58 R HA -0.232 4.033 4.340 -0.124 0.000 0.233 58 R C 2.634 178.837 176.300 -0.161 0.000 1.137 58 R CA 2.018 58.022 56.100 -0.160 0.000 0.945 58 R CB -0.646 29.549 30.300 -0.176 0.000 0.845 58 R HN -0.081 8.060 8.270 -0.187 0.016 0.430 59 K N 0.384 120.644 120.400 -0.233 0.000 2.057 59 K HA -0.286 3.897 4.320 -0.228 0.000 0.207 59 K C 2.597 179.144 176.600 -0.087 0.000 1.049 59 K CA 3.460 59.627 56.287 -0.199 0.000 0.931 59 K CB -0.264 32.094 32.500 -0.237 0.000 0.714 59 K HN -0.223 7.854 8.250 -0.289 0.000 0.440 60 L N -2.376 118.773 121.223 -0.125 0.000 2.056 60 L HA -0.216 4.101 4.340 -0.040 0.000 0.207 60 L C 2.298 179.166 176.870 -0.003 0.000 1.078 60 L CA 2.920 57.724 54.840 -0.061 0.000 0.749 60 L CB -0.239 41.736 42.059 -0.139 0.000 0.901 60 L HN 0.532 8.552 8.230 -0.173 0.106 0.433 61 T N 0.794 115.314 114.554 -0.056 0.000 2.720 61 T HA -0.409 3.876 4.350 -0.108 0.000 0.268 61 T C 1.760 176.428 174.700 -0.055 0.000 1.037 61 T CA 5.255 67.296 62.100 -0.098 0.000 1.144 61 T CB -0.393 68.380 68.868 -0.159 0.000 0.864 61 T HN -0.158 8.027 8.240 -0.092 0.000 0.444 62 H N 1.624 120.626 119.070 -0.114 0.000 2.423 62 H HA -0.199 4.319 4.556 -0.064 0.000 0.297 62 H C 2.042 177.335 175.328 -0.059 0.000 1.075 62 H CA 3.134 59.136 56.048 -0.077 0.000 1.342 62 H CB 0.093 29.807 29.762 -0.079 0.000 1.395 62 H HN -0.140 8.066 8.280 0.058 0.109 0.530 63 G N -1.310 107.511 108.800 0.034 0.000 2.408 63 G HA2 -0.244 3.686 3.960 -0.050 0.000 0.215 63 G HA3 -0.244 3.656 3.960 -0.100 0.000 0.215 63 G C 0.979 175.761 174.900 -0.197 0.000 1.156 63 G CA 1.710 46.761 45.100 -0.081 0.000 0.793 63 G HN -0.126 8.097 8.290 0.053 0.099 0.535 64 V N 3.673 123.487 119.914 -0.166 0.000 2.343 64 V HA -0.598 3.355 4.120 -0.279 0.000 0.247 64 V C 1.201 177.301 176.094 0.009 0.000 1.051 64 V CA 4.347 66.570 62.300 -0.127 0.000 1.036 64 V CB -0.033 31.802 31.823 0.021 0.000 0.654 64 V HN 0.142 8.277 8.190 -0.091 0.000 0.451 65 M N -0.458 119.207 119.600 0.108 0.000 2.067 65 M HA -0.510 4.242 4.480 0.453 0.000 0.260 65 M C 1.587 177.890 176.300 0.006 0.000 1.069 65 M CA 4.147 59.584 55.300 0.228 0.000 1.117 65 M CB -0.258 32.462 32.600 0.201 0.000 1.334 65 M HN -0.243 8.038 8.290 0.036 0.030 0.407 66 N N -0.492 118.145 118.700 -0.104 0.000 2.142 66 N HA -0.327 4.348 4.740 -0.108 0.000 0.186 66 N C 2.363 177.835 175.510 -0.063 0.000 1.023 66 N CA 3.748 56.726 53.050 -0.119 0.000 0.852 66 N CB 0.009 38.392 38.487 -0.173 0.000 0.998 66 N HN -0.195 8.099 8.380 -0.143 0.000 0.424 67 K N -0.473 119.869 120.400 -0.097 0.000 2.097 67 K HA -0.319 3.989 4.320 -0.020 0.000 0.205 67 K C 2.250 178.810 176.600 -0.067 0.000 1.050 67 K CA 3.713 59.936 56.287 -0.108 0.000 0.938 67 K CB 0.052 32.399 32.500 -0.254 0.000 0.718 67 K HN 0.008 8.179 8.250 -0.131 0.000 0.442 68 E N -0.379 119.768 120.200 -0.088 0.000 2.112 68 E HA -0.220 4.103 4.350 -0.045 0.000 0.190 68 E C 2.263 178.845 176.600 -0.031 0.000 0.979 68 E CA 2.555 58.912 56.400 -0.073 0.000 0.814 68 E CB -0.405 29.212 29.700 -0.138 0.000 0.762 68 E HN -0.139 8.164 8.360 -0.096 0.000 0.460 69 L N -0.644 120.552 121.223 -0.045 0.000 2.187 69 L HA -0.408 3.897 4.340 -0.059 0.000 0.213 69 L C 2.156 179.029 176.870 0.005 0.000 1.100 69 L CA 2.862 57.680 54.840 -0.036 0.000 0.765 69 L CB -0.488 41.546 42.059 -0.042 0.000 0.904 69 L HN 0.387 8.475 8.230 -0.057 0.108 0.437 70 K N -1.280 119.160 120.400 0.067 0.000 2.031 70 K HA -0.310 4.019 4.320 0.015 0.000 0.205 70 K C 2.613 179.258 176.600 0.074 0.000 1.049 70 K CA 3.212 59.554 56.287 0.092 0.000 0.939 70 K CB 0.095 32.716 32.500 0.202 0.000 0.717 70 K HN -0.321 7.857 8.250 0.077 0.118 0.438 71 Y N -4.313 115.947 120.300 -0.066 0.000 2.471 71 Y HA -0.100 4.419 4.550 -0.052 0.000 0.286 71 Y C 0.952 176.811 175.900 -0.068 0.000 1.188 71 Y CA 1.339 59.402 58.100 -0.061 0.000 1.286 71 Y CB -0.444 37.979 38.460 -0.061 0.000 1.072 71 Y HN -0.305 8.238 8.280 0.438 0.000 0.517 72 C N -3.228 116.101 119.300 0.048 0.000 2.544 72 C HA 0.061 4.515 4.460 -0.010 0.000 0.475 72 C C 0.004 174.973 174.990 -0.035 0.000 1.360 72 C CA 0.884 59.894 59.018 -0.013 0.000 2.555 72 C CB 2.770 30.479 27.740 -0.051 0.000 3.012 72 C HN -0.048 8.125 8.230 0.051 0.088 0.552 73 K N -3.441 116.938 120.400 -0.036 0.000 3.443 73 K HA -0.404 4.030 4.320 -0.037 -0.136 0.323 73 K C -1.128 175.445 176.600 -0.044 0.000 0.757 73 K CA 2.194 58.457 56.287 -0.041 0.000 1.417 73 K CB -1.829 30.644 32.500 -0.045 0.000 1.338 73 K HN -0.030 8.095 8.250 -0.027 0.108 0.459 74 N N 0.395 119.065 118.700 -0.049 0.000 2.501 74 N HA 0.368 5.082 4.740 -0.044 0.000 0.245 74 N C -1.478 173.993 175.510 -0.066 0.000 0.974 74 N CA -2.688 50.332 53.050 -0.050 0.000 0.941 74 N CB 0.294 38.754 38.487 -0.044 0.000 1.122 74 N HN -0.441 7.767 8.380 -0.050 0.142 0.507 75 P HA -0.001 4.344 4.420 -0.124 0.000 0.247 75 P C 0.461 177.710 177.300 -0.085 0.000 1.225 75 P CA 0.598 63.645 63.100 -0.087 0.000 0.768 75 P CB 0.221 31.884 31.700 -0.062 0.000 1.020 76 E N -0.409 119.750 120.200 -0.069 0.000 2.338 76 E HA -0.208 4.112 4.350 -0.051 0.000 0.197 76 E C -0.219 176.333 176.600 -0.080 0.000 1.007 76 E CA 1.905 58.269 56.400 -0.060 0.000 0.849 76 E CB -0.664 29.009 29.700 -0.046 0.000 0.774 76 E HN 0.386 8.609 8.360 -0.061 0.100 0.506 77 D N -2.664 117.673 120.400 -0.106 0.000 2.431 77 D HA 0.158 4.730 4.640 -0.113 0.000 0.213 77 D C -1.220 174.953 176.300 -0.211 0.000 1.130 77 D CA -0.127 53.795 54.000 -0.130 0.000 0.834 77 D CB 1.265 42.000 40.800 -0.108 0.000 0.985 77 D HN -0.535 7.678 8.370 -0.105 0.094 0.504 78 L N 3.146 124.217 121.223 -0.253 0.000 2.334 78 L HA 0.222 4.210 4.340 -0.587 0.000 0.286 78 L C -2.112 174.462 176.870 -0.494 0.000 1.108 78 L CA -0.241 54.318 54.840 -0.468 0.000 0.875 78 L CB 0.354 42.188 42.059 -0.375 0.000 1.246 78 L HN -0.684 7.219 8.230 -0.186 0.216 0.439 79 E N 5.009 124.881 120.200 -0.548 0.000 2.390 79 E HA 0.235 4.544 4.350 -0.069 0.000 0.277 79 E C -1.587 174.928 176.600 -0.142 0.000 0.939 79 E CA -1.785 54.472 56.400 -0.238 0.000 0.769 79 E CB 3.560 33.182 29.700 -0.130 0.000 1.251 79 E HN -0.410 7.591 8.360 -0.600 0.000 0.450 80 C N 7.375 126.808 119.300 0.221 0.000 2.615 80 C HA 0.092 4.707 4.460 0.259 0.000 0.503 80 C C -1.469 173.511 174.990 -0.018 0.000 1.039 80 C CA -0.505 58.639 59.018 0.210 0.000 1.226 80 C CB -1.834 26.028 27.740 0.204 0.000 1.447 80 C HN 0.515 8.887 8.230 0.236 0.000 0.572 81 N N 5.326 123.986 118.700 -0.067 0.000 2.491 81 N HA 0.066 4.766 4.740 -0.067 0.000 0.279 81 N C 0.427 175.870 175.510 -0.111 0.000 1.236 81 N CA -1.203 51.797 53.050 -0.083 0.000 0.982 81 N CB 0.974 39.414 38.487 -0.078 0.000 1.194 81 N HN -0.398 7.887 8.380 -0.079 0.048 0.582 82 E N -0.763 119.389 120.200 -0.079 0.000 2.065 82 E HA -0.526 3.791 4.350 -0.055 0.000 0.201 82 E C 1.752 178.330 176.600 -0.036 0.000 1.016 82 E CA 4.484 60.853 56.400 -0.052 0.000 0.818 82 E CB -0.132 29.551 29.700 -0.028 0.000 0.749 82 E HN 0.327 8.650 8.360 -0.062 0.000 0.453 83 N N -1.570 117.091 118.700 -0.066 0.000 2.043 83 N HA -0.268 4.385 4.740 -0.146 0.000 0.193 83 N C 2.090 177.576 175.510 -0.040 0.000 1.037 83 N CA 3.220 56.216 53.050 -0.089 0.000 0.851 83 N CB -0.226 38.197 38.487 -0.107 0.000 1.027 83 N HN 0.070 8.612 8.380 -0.074 -0.206 0.422 84 V N 0.122 119.996 119.914 -0.068 0.000 2.295 84 V HA -0.439 3.658 4.120 -0.038 0.000 0.246 84 V C 2.532 178.598 176.094 -0.048 0.000 1.049 84 V CA 3.939 66.208 62.300 -0.051 0.000 1.024 84 V CB -0.388 31.400 31.823 -0.059 0.000 0.648 84 V HN -0.491 7.831 8.190 -0.089 -0.185 0.447 85 K N 0.386 120.674 120.400 -0.186 0.000 2.009 85 K HA -0.343 3.538 4.320 -0.732 0.000 0.210 85 K C 2.073 178.707 176.600 0.057 0.000 1.049 85 K CA 3.821 59.852 56.287 -0.426 0.000 0.929 85 K CB -0.370 31.705 32.500 -0.708 0.000 0.714 85 K HN 0.618 8.638 8.250 -0.187 0.118 0.440 86 H N 0.094 119.165 119.070 0.002 0.000 2.289 86 H HA -0.461 4.166 4.556 0.119 0.000 0.296 86 H C 1.926 177.310 175.328 0.093 0.000 1.091 86 H CA 4.276 60.367 56.048 0.072 0.000 1.274 86 H CB 0.226 30.004 29.762 0.027 0.000 1.364 86 H HN 0.276 8.523 8.280 0.126 0.109 0.490 87 K N -2.329 118.234 120.400 0.272 0.000 2.097 87 K HA -0.342 4.103 4.320 0.209 0.000 0.206 87 K C 2.518 179.232 176.600 0.190 0.000 1.049 87 K CA 3.244 59.642 56.287 0.186 0.000 0.933 87 K CB -0.115 32.433 32.500 0.079 0.000 0.717 87 K HN -0.136 8.258 8.250 0.240 0.000 0.442 88 T N 2.024 116.706 114.554 0.212 0.000 2.668 88 T HA -0.345 4.195 4.350 0.318 0.000 0.258 88 T C 1.528 176.420 174.700 0.319 0.000 1.051 88 T CA 5.501 67.779 62.100 0.297 0.000 1.155 88 T CB -0.018 69.034 68.868 0.307 0.000 0.864 88 T HN -0.070 8.130 8.240 0.180 0.149 0.413 89 K N 0.784 121.396 120.400 0.353 0.000 2.147 89 K HA -0.285 4.124 4.320 0.149 0.000 0.205 89 K C 2.509 179.172 176.600 0.106 0.000 1.049 89 K CA 3.013 59.422 56.287 0.204 0.000 0.936 89 K CB -1.255 31.364 32.500 0.198 0.000 0.722 89 K HN 0.347 8.872 8.250 0.458 0.000 0.446 90 E N 0.250 120.511 120.200 0.101 0.000 2.106 90 E HA -0.325 4.046 4.350 0.034 0.000 0.192 90 E C 1.775 178.439 176.600 0.105 0.000 0.984 90 E CA 2.823 59.261 56.400 0.063 0.000 0.806 90 E CB -0.014 29.697 29.700 0.019 0.000 0.750 90 E HN -0.235 8.189 8.360 0.121 0.009 0.458 91 Y N 1.380 121.702 120.300 0.036 0.000 2.163 91 Y HA -0.348 4.220 4.550 0.029 0.000 0.288 91 Y C 1.523 177.451 175.900 0.046 0.000 1.136 91 Y CA 2.850 60.966 58.100 0.027 0.000 1.147 91 Y CB -0.125 38.332 38.460 -0.005 0.000 0.987 91 Y HN -0.411 7.898 8.280 0.269 0.132 0.509 92 I N -0.850 119.554 120.570 -0.277 0.000 2.091 92 I HA -0.688 3.129 4.170 -0.588 0.000 0.239 92 I C 2.077 178.072 176.117 -0.204 0.000 1.061 92 I CA 4.001 65.092 61.300 -0.349 0.000 1.317 92 I CB -1.174 36.714 38.000 -0.188 0.000 1.031 92 I HN 0.761 8.860 8.210 0.011 0.117 0.401 93 K N -0.573 119.794 120.400 -0.055 0.000 2.009 93 K HA -0.340 4.059 4.320 0.133 0.000 0.210 93 K C 2.732 179.332 176.600 -0.000 0.000 1.049 93 K CA 3.416 59.732 56.287 0.048 0.000 0.929 93 K CB -0.345 32.209 32.500 0.091 0.000 0.714 93 K HN -0.128 8.111 8.250 -0.020 0.000 0.440 94 K N -1.433 118.955 120.400 -0.020 0.000 2.147 94 K HA -0.279 4.036 4.320 -0.008 0.000 0.205 94 K C 2.308 178.865 176.600 -0.072 0.000 1.049 94 K CA 2.044 58.321 56.287 -0.017 0.000 0.936 94 K CB -0.421 32.096 32.500 0.030 0.000 0.722 94 K HN -0.554 7.684 8.250 -0.019 0.000 0.446 95 Y N -0.388 119.727 120.300 -0.309 0.000 2.114 95 Y HA -0.358 4.000 4.550 -0.319 0.000 0.284 95 Y C 2.258 177.953 175.900 -0.343 0.000 1.143 95 Y CA 3.262 61.121 58.100 -0.401 0.000 1.135 95 Y CB 0.333 38.353 38.460 -0.733 0.000 0.980 95 Y HN 0.036 8.035 8.280 -0.147 0.193 0.499 96 M N -2.512 116.900 119.600 -0.312 0.000 2.460 96 M HA -0.377 3.961 4.480 -0.237 0.000 0.263 96 M C 2.504 178.750 176.300 -0.091 0.000 1.071 96 M CA 3.282 58.470 55.300 -0.187 0.000 1.096 96 M CB -0.534 31.998 32.600 -0.113 0.000 1.408 96 M HN 0.343 8.548 8.290 -0.141 0.000 0.463 97 Q N -2.047 117.686 119.800 -0.112 0.000 2.364 97 Q HA -0.208 4.141 4.340 0.016 0.000 0.207 97 Q C 1.532 177.457 176.000 -0.126 0.000 0.970 97 Q CA 1.750 57.519 55.803 -0.058 0.000 0.888 97 Q CB -1.213 27.504 28.738 -0.034 0.000 0.951 97 Q HN -0.129 7.924 8.270 -0.123 0.144 0.469 98 K N -1.576 118.637 120.400 -0.312 0.000 2.305 98 K HA -0.135 4.066 4.320 -0.199 0.000 0.199 98 K C 1.224 177.645 176.600 -0.297 0.000 1.047 98 K CA 1.518 57.596 56.287 -0.347 0.000 0.976 98 K CB -0.751 31.451 32.500 -0.497 0.000 0.765 98 K HN -0.340 7.479 8.250 -0.447 0.162 0.474 99 F N -0.796 119.077 119.950 -0.129 0.000 2.293 99 F HA -0.150 4.347 4.527 -0.049 0.000 0.297 99 F C 0.379 176.171 175.800 -0.014 0.000 1.089 99 F CA 1.924 59.891 58.000 -0.054 0.000 1.377 99 F CB 0.891 39.891 39.000 0.000 0.000 1.051 99 F HN -0.774 7.185 8.300 -0.316 0.151 0.511 100 G N -4.364 104.530 108.800 0.156 0.000 2.709 100 G HA2 -0.410 3.588 3.960 0.062 0.000 0.228 100 G HA3 -0.410 3.605 3.960 0.092 0.000 0.228 100 G C -0.326 174.642 174.900 0.113 0.000 1.215 100 G CA -0.064 45.097 45.100 0.101 0.000 1.003 100 G HN -0.808 7.558 8.290 0.127 0.000 0.584 101 A N 4.767 127.640 122.820 0.089 0.000 1.854 101 A HA 0.414 5.048 4.320 0.070 -0.272 0.214 101 A C -0.253 177.388 177.584 0.095 0.000 1.192 101 A CA 1.946 54.028 52.037 0.076 0.000 0.611 101 A CB 0.933 19.962 19.000 0.047 0.000 0.832 101 A HN 0.343 8.539 8.150 0.077 0.000 0.442 102 V N -7.553 112.415 119.914 0.090 0.000 2.815 102 V HA 0.462 4.847 4.120 0.093 -0.209 0.314 102 V C -1.525 174.608 176.094 0.065 0.000 1.064 102 V CA -3.149 59.194 62.300 0.071 0.000 0.952 102 V CB 2.177 34.010 31.823 0.016 0.000 1.020 102 V HN -0.798 7.442 8.190 0.083 0.000 0.439 103 Y N 5.528 125.714 120.300 -0.190 0.000 2.531 103 Y HA -0.035 3.958 4.550 -0.929 0.000 0.347 103 Y C -1.504 174.051 175.900 -0.574 0.000 1.024 103 Y CA -0.470 57.248 58.100 -0.637 0.000 1.306 103 Y CB -0.049 38.069 38.460 -0.570 0.000 1.149 103 Y HN 0.490 8.717 8.280 0.085 0.104 0.527 104 K N 6.736 126.736 120.400 -0.667 0.000 2.540 104 K HA 0.512 4.511 4.320 -0.536 0.000 0.218 104 K C -1.512 174.987 176.600 -0.169 0.000 1.017 104 K CA -3.829 52.228 56.287 -0.383 0.000 1.029 104 K CB -0.256 32.210 32.500 -0.058 0.000 1.348 104 K HN -0.321 7.572 8.250 -0.595 0.000 0.508 105 P HA -0.052 4.707 4.420 0.565 0.000 0.220 105 P C 1.154 178.541 177.300 0.144 0.000 1.148 105 P CA 1.689 64.859 63.100 0.116 0.000 0.803 105 P CB 0.245 31.941 31.700 -0.007 0.000 0.782 106 K N -2.443 117.963 120.400 0.010 0.000 2.574 106 K HA -0.115 4.232 4.320 0.045 0.000 0.193 106 K C 0.465 177.107 176.600 0.070 0.000 1.035 106 K CA 1.628 57.932 56.287 0.028 0.000 0.982 106 K CB -1.050 31.434 32.500 -0.025 0.000 0.795 106 K HN 0.280 8.469 8.250 -0.102 0.000 0.491 107 E N -2.606 117.670 120.200 0.127 0.000 2.812 107 E HA 0.159 4.562 4.350 0.088 0.000 0.211 107 E C -1.912 174.792 176.600 0.174 0.000 0.986 107 E CA -0.941 55.536 56.400 0.129 0.000 1.119 107 E CB 0.613 30.378 29.700 0.109 0.000 1.046 107 E HN -0.415 7.838 8.360 0.166 0.206 0.474 108 D N -0.675 119.879 120.400 0.258 0.000 2.411 108 D HA -0.047 4.631 4.640 0.063 0.000 0.251 108 D C 0.117 176.489 176.300 0.120 0.000 1.201 108 D CA 0.175 54.315 54.000 0.233 0.000 0.996 108 D CB 1.164 42.253 40.800 0.483 0.000 1.101 108 D HN -0.750 7.606 8.370 0.259 0.169 0.504 109 T N 0.000 114.613 114.554 0.098 0.000 3.816 109 T HA 0.000 4.385 4.350 0.059 0.000 0.228 109 T CA 0.000 62.157 62.100 0.095 0.000 1.349 109 T CB 0.000 68.929 68.868 0.102 0.000 0.612 109 T HN 0.000 8.297 8.240 0.094 0.000 0.658