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 1ibx_10_B DATA FIRST_RESID 12 DATA SEQUENCE SGEIRTLKPC LLRRNYSREQ HGVAASCLED LRSKACDILA IDKSLTPVTL DATA SEQUENCE VLAEDGTIVD DDDYFLCLPS NTKFVALASN EKWAYNNSD 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 12 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 12 S C 0.000 174.597 174.600 -0.004 0.000 1.055 12 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 12 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 13 G N 1.642 110.439 108.800 -0.005 0.000 3.707 13 G HA2 0.062 4.019 3.960 -0.006 0.000 0.286 13 G HA3 0.062 4.019 3.960 -0.005 0.000 0.286 13 G C -0.520 174.374 174.900 -0.010 0.000 1.112 13 G CA -0.064 45.033 45.100 -0.006 0.000 0.861 13 G HN -0.118 8.169 8.290 -0.005 0.000 0.534 14 E N 0.277 120.472 120.200 -0.010 0.000 2.425 14 E HA -0.046 4.297 4.350 -0.013 0.000 0.258 14 E C 0.024 176.615 176.600 -0.016 0.000 1.151 14 E CA -0.517 55.876 56.400 -0.012 0.000 0.958 14 E CB 0.902 30.596 29.700 -0.010 0.000 0.968 14 E HN -0.545 7.729 8.360 -0.008 0.082 0.451 15 I N 2.742 123.301 120.570 -0.018 0.000 2.347 15 I HA -0.028 4.124 4.170 -0.030 0.000 0.294 15 I C -0.141 175.964 176.117 -0.019 0.000 1.090 15 I CA 0.213 61.498 61.300 -0.025 0.000 1.314 15 I CB -1.539 36.444 38.000 -0.029 0.000 1.423 15 I HN 0.285 8.485 8.210 -0.017 0.000 0.503 16 R N 8.294 128.783 120.500 -0.019 0.000 2.049 16 R HA 0.057 4.390 4.340 -0.011 0.000 0.202 16 R C 0.506 176.797 176.300 -0.014 0.000 1.306 16 R CA -0.115 55.977 56.100 -0.013 0.000 1.107 16 R CB 0.870 31.163 30.300 -0.011 0.000 0.996 16 R HN 0.452 8.709 8.270 -0.022 0.000 0.469 17 T N 1.054 115.598 114.554 -0.017 0.000 2.810 17 T HA 0.031 4.375 4.350 -0.010 0.000 0.277 17 T C -0.299 174.386 174.700 -0.026 0.000 0.973 17 T CA -0.159 61.931 62.100 -0.016 0.000 0.949 17 T CB 1.098 69.958 68.868 -0.013 0.000 1.075 17 T HN -0.226 8.003 8.240 -0.017 0.000 0.537 18 L N 0.627 121.837 121.223 -0.022 0.000 2.395 18 L HA 0.097 4.412 4.340 -0.042 0.000 0.269 18 L C -0.608 176.228 176.870 -0.057 0.000 1.133 18 L CA -0.007 54.813 54.840 -0.033 0.000 0.812 18 L CB 0.910 42.964 42.059 -0.009 0.000 1.125 18 L HN -0.012 8.210 8.230 -0.013 0.000 0.452 19 K N 5.430 125.764 120.400 -0.110 0.000 2.281 19 K HA 0.371 4.640 4.320 -0.083 0.000 0.272 19 K C -2.161 174.380 176.600 -0.099 0.000 1.048 19 K CA -3.429 52.780 56.287 -0.130 0.000 0.898 19 K CB 1.110 33.464 32.500 -0.243 0.000 1.128 19 K HN 0.362 8.526 8.250 -0.143 0.000 0.460 20 P HA 0.084 4.601 4.420 0.021 -0.084 0.268 20 P C -1.430 175.888 177.300 0.031 0.000 1.485 20 P CA -0.341 62.764 63.100 0.008 0.000 1.102 20 P CB -0.638 31.073 31.700 0.017 0.000 1.501 21 C N 1.562 120.894 119.300 0.053 0.000 2.365 21 C HA 0.702 5.430 4.460 0.130 -0.190 0.374 21 C C -0.265 174.829 174.990 0.172 0.000 1.318 21 C CA -2.304 56.792 59.018 0.131 0.000 2.239 21 C CB 3.293 31.122 27.740 0.148 0.000 2.144 21 C HN -0.354 7.905 8.230 0.048 0.000 0.581 22 L N -1.234 120.136 121.223 0.244 0.000 2.334 22 L HA 0.260 4.704 4.340 0.174 0.000 0.276 22 L C -1.410 175.618 176.870 0.264 0.000 1.014 22 L CA -0.611 54.357 54.840 0.214 0.000 0.815 22 L CB 1.533 43.698 42.059 0.176 0.000 1.268 22 L HN 0.537 8.963 8.230 0.328 0.000 0.428 23 L N 0.147 121.493 121.223 0.204 0.000 2.235 23 L HA 0.350 4.928 4.340 0.221 -0.105 0.260 23 L C -1.653 175.250 176.870 0.055 0.000 1.025 23 L CA -1.649 53.282 54.840 0.153 0.000 0.836 23 L CB 3.831 45.943 42.059 0.089 0.000 1.395 23 L HN -0.375 7.875 8.230 0.197 0.099 0.443 24 R N -2.547 117.869 120.500 -0.140 0.000 2.817 24 R HA 0.284 4.132 4.340 -0.822 0.000 0.268 24 R C -1.860 174.005 176.300 -0.724 0.000 1.027 24 R CA -1.695 54.101 56.100 -0.506 0.000 0.928 24 R CB 4.180 34.410 30.300 -0.116 0.000 1.228 24 R HN 0.163 8.387 8.270 -0.076 0.000 0.469 25 R N -0.099 119.875 120.500 -0.876 0.000 2.494 25 R HA 0.193 4.370 4.340 -0.273 0.000 0.305 25 R C -1.257 174.940 176.300 -0.173 0.000 0.959 25 R CA -0.688 55.209 56.100 -0.340 0.000 0.864 25 R CB 2.304 32.585 30.300 -0.031 0.000 1.159 25 R HN -0.180 7.545 8.270 -0.910 0.000 0.446 26 N N 5.421 123.948 118.700 -0.289 0.000 2.166 26 N HA -0.313 4.315 4.740 -0.187 0.000 0.186 26 N C 0.379 175.700 175.510 -0.315 0.000 1.019 26 N CA 2.384 55.222 53.050 -0.354 0.000 0.856 26 N CB 0.316 38.459 38.487 -0.573 0.000 0.993 26 N HN 0.395 8.583 8.380 -0.320 0.000 0.426 27 Y N -3.566 116.761 120.300 0.047 0.000 2.314 27 Y HA -0.067 4.510 4.550 0.045 0.000 0.293 27 Y C -0.749 175.195 175.900 0.072 0.000 1.129 27 Y CA 0.672 58.805 58.100 0.054 0.000 1.201 27 Y CB -0.050 38.441 38.460 0.051 0.000 0.999 27 Y HN -0.279 7.643 8.280 -0.579 0.010 0.541 28 S N -1.668 114.173 115.700 0.234 0.000 2.489 28 S HA 0.169 4.744 4.470 0.174 0.000 0.291 28 S C 0.260 174.970 174.600 0.184 0.000 1.151 28 S CA -2.054 56.277 58.200 0.219 0.000 1.082 28 S CB 0.652 64.040 63.200 0.314 0.000 1.019 28 S HN -0.603 7.747 8.310 0.220 0.092 0.492 29 R N 5.147 125.726 120.500 0.132 0.000 2.317 29 R HA 0.048 4.438 4.340 0.084 0.000 0.208 29 R C 0.083 176.452 176.300 0.115 0.000 0.914 29 R CA 0.007 56.166 56.100 0.098 0.000 1.060 29 R CB 0.105 30.442 30.300 0.061 0.000 1.015 29 R HN 0.445 8.783 8.270 0.113 0.000 0.498 30 E N 0.373 120.657 120.200 0.140 0.000 2.345 30 E HA -0.039 4.350 4.350 0.065 0.000 0.259 30 E C -2.140 174.584 176.600 0.207 0.000 1.117 30 E CA -0.698 55.758 56.400 0.092 0.000 0.913 30 E CB 1.416 31.107 29.700 -0.014 0.000 1.057 30 E HN -0.725 7.668 8.360 0.155 0.060 0.432 31 Q N 0.310 120.201 119.800 0.151 0.000 2.235 31 Q HA -0.046 4.515 4.340 0.368 0.000 0.250 31 Q C -0.388 175.770 176.000 0.263 0.000 0.909 31 Q CA -0.294 55.670 55.803 0.269 0.000 0.910 31 Q CB 1.066 29.883 28.738 0.132 0.000 1.223 31 Q HN 0.209 8.522 8.270 0.071 0.000 0.432 32 H N 3.453 122.559 119.070 0.061 0.000 2.693 32 H HA 0.248 4.835 4.556 0.053 0.000 0.348 32 H C -0.458 174.912 175.328 0.070 0.000 1.222 32 H CA -2.101 53.984 56.048 0.061 0.000 1.270 32 H CB 4.311 34.112 29.762 0.065 0.000 1.798 32 H HN 0.584 9.170 8.280 0.510 0.000 0.592 33 G N -1.191 107.722 108.800 0.188 0.000 2.662 33 G HA2 0.506 4.555 3.960 0.148 0.000 0.302 33 G HA3 0.506 4.528 3.960 0.103 0.000 0.302 33 G C -1.998 172.972 174.900 0.117 0.000 1.389 33 G CA -0.258 44.923 45.100 0.135 0.000 0.998 33 G HN 0.058 8.452 8.290 0.173 0.000 0.502 34 V N 2.882 122.864 119.914 0.113 0.000 3.182 34 V HA 0.338 4.507 4.120 0.082 0.000 0.308 34 V C -1.930 174.217 176.094 0.088 0.000 1.240 34 V CA -2.076 60.280 62.300 0.094 0.000 1.063 34 V CB 4.219 36.099 31.823 0.095 0.000 1.076 34 V HN 0.248 8.512 8.190 0.124 0.000 0.446 35 A N 0.791 123.659 122.820 0.078 0.000 2.522 35 A HA 0.264 4.622 4.320 0.064 0.000 0.285 35 A C -2.252 175.384 177.584 0.087 0.000 1.198 35 A CA -0.763 51.315 52.037 0.069 0.000 0.742 35 A CB 1.526 20.553 19.000 0.045 0.000 1.176 35 A HN 0.140 8.334 8.150 0.072 0.000 0.444 36 A N 2.884 125.789 122.820 0.142 0.000 2.539 36 A HA 0.718 5.229 4.320 0.121 -0.119 0.296 36 A C -0.722 176.993 177.584 0.218 0.000 1.073 36 A CA -1.228 50.927 52.037 0.196 0.000 0.700 36 A CB 3.290 22.441 19.000 0.251 0.000 1.296 36 A HN -0.447 7.794 8.150 0.150 0.000 0.405 37 S N -1.550 114.260 115.700 0.183 0.000 2.470 37 S HA -0.014 4.438 4.470 -0.031 0.000 0.222 37 S C -0.073 174.724 174.600 0.328 0.000 1.024 37 S CA 1.327 59.596 58.200 0.115 0.000 0.931 37 S CB 0.463 63.700 63.200 0.061 0.000 0.791 37 S HN 0.232 8.752 8.310 0.147 -0.122 0.513 38 C N -0.293 119.271 119.300 0.441 0.000 2.973 38 C HA 0.243 5.026 4.460 0.537 0.000 0.329 38 C C 0.821 175.745 174.990 -0.111 0.000 1.327 38 C CA -1.867 57.357 59.018 0.344 0.000 1.632 38 C CB 2.747 30.556 27.740 0.115 0.000 2.098 38 C HN -0.299 8.116 8.230 0.309 0.000 0.469 39 L N 2.310 123.298 121.223 -0.392 0.000 1.961 39 L HA -0.389 3.195 4.340 -1.260 0.000 0.210 39 L C 1.744 178.395 176.870 -0.365 0.000 1.072 39 L CA 4.006 58.443 54.840 -0.672 0.000 0.749 39 L CB -0.069 41.745 42.059 -0.408 0.000 0.889 39 L HN 0.266 8.404 8.230 -0.153 0.000 0.432 40 E N -2.040 118.040 120.200 -0.199 0.000 2.187 40 E HA -0.556 3.718 4.350 -0.127 0.000 0.199 40 E C 1.395 177.935 176.600 -0.101 0.000 1.004 40 E CA 3.711 60.036 56.400 -0.125 0.000 0.813 40 E CB -0.735 28.920 29.700 -0.076 0.000 0.736 40 E HN 0.315 8.576 8.360 -0.166 0.000 0.468 41 D N -1.728 118.621 120.400 -0.084 0.000 2.162 41 D HA -0.178 4.450 4.640 -0.021 0.000 0.203 41 D C 2.091 178.366 176.300 -0.041 0.000 0.967 41 D CA 2.606 56.589 54.000 -0.029 0.000 0.840 41 D CB -0.104 40.716 40.800 0.032 0.000 0.972 41 D HN -0.133 8.062 8.370 -0.091 0.121 0.482 42 L N 0.747 121.899 121.223 -0.117 0.000 2.046 42 L HA -0.333 4.016 4.340 0.015 0.000 0.208 42 L C 1.538 178.347 176.870 -0.103 0.000 1.077 42 L CA 2.926 57.699 54.840 -0.110 0.000 0.747 42 L CB -0.050 41.779 42.059 -0.384 0.000 0.896 42 L HN -0.195 7.808 8.230 -0.216 0.097 0.432 43 R N -1.683 118.731 120.500 -0.142 0.000 2.082 43 R HA -0.470 3.819 4.340 -0.085 0.000 0.228 43 R C 1.907 178.179 176.300 -0.047 0.000 1.140 43 R CA 3.911 59.956 56.100 -0.093 0.000 0.920 43 R CB -0.163 30.072 30.300 -0.107 0.000 0.828 43 R HN -0.249 7.902 8.270 -0.197 0.000 0.430 44 S N -1.744 113.930 115.700 -0.044 0.000 2.389 44 S HA -0.320 4.141 4.470 -0.016 0.000 0.229 44 S C 2.810 177.408 174.600 -0.005 0.000 1.048 44 S CA 3.440 61.628 58.200 -0.020 0.000 1.117 44 S CB -0.304 62.884 63.200 -0.020 0.000 1.020 44 S HN -0.552 7.722 8.310 -0.060 0.000 0.430 45 K N 1.275 121.675 120.400 -0.000 0.000 2.103 45 K HA -0.225 4.335 4.320 0.018 -0.230 0.207 45 K C 1.981 178.596 176.600 0.024 0.000 1.048 45 K CA 3.017 59.314 56.287 0.016 0.000 0.930 45 K CB 0.068 32.584 32.500 0.026 0.000 0.716 45 K HN -0.275 7.970 8.250 -0.008 0.000 0.444 46 A N -2.706 120.124 122.820 0.018 0.000 2.172 46 A HA -0.164 4.188 4.320 0.053 0.000 0.216 46 A C 1.361 178.968 177.584 0.038 0.000 1.154 46 A CA 2.015 54.072 52.037 0.033 0.000 0.701 46 A CB -1.035 17.972 19.000 0.012 0.000 0.789 46 A HN 0.306 8.261 8.150 0.001 0.196 0.465 47 C N -1.789 117.526 119.300 0.025 0.000 2.505 47 C HA -0.300 4.184 4.460 0.039 0.000 0.279 47 C C 0.932 175.944 174.990 0.036 0.000 1.316 47 C CA 4.149 63.185 59.018 0.030 0.000 1.720 47 C CB 0.688 28.437 27.740 0.015 0.000 2.050 47 C HN -0.157 7.872 8.230 0.014 0.209 0.493 48 D N -0.295 120.123 120.400 0.030 0.000 2.224 48 D HA -0.183 4.472 4.640 0.026 0.000 0.205 48 D C 1.342 177.664 176.300 0.038 0.000 0.965 48 D CA 2.506 56.524 54.000 0.029 0.000 0.852 48 D CB -0.786 40.028 40.800 0.023 0.000 0.947 48 D HN -0.647 7.738 8.370 0.025 0.000 0.494 49 I N -1.880 118.719 120.570 0.048 0.000 2.585 49 I HA -0.174 4.023 4.170 0.045 0.000 0.254 49 I C 0.924 177.088 176.117 0.079 0.000 1.129 49 I CA 1.506 62.840 61.300 0.057 0.000 1.455 49 I CB 0.778 38.816 38.000 0.063 0.000 1.111 49 I HN -0.719 7.493 8.210 0.047 0.026 0.433 50 L N -0.346 120.937 121.223 0.101 0.000 2.275 50 L HA -0.149 4.319 4.340 0.214 0.000 0.215 50 L C -0.529 176.408 176.870 0.111 0.000 1.119 50 L CA 0.706 55.636 54.840 0.150 0.000 0.790 50 L CB 0.972 43.116 42.059 0.142 0.000 0.919 50 L HN -0.629 7.550 8.230 0.085 0.102 0.443 51 A N -3.230 119.634 122.820 0.073 0.000 2.578 51 A HA -0.367 3.976 4.320 0.039 0.000 0.298 51 A C -1.298 176.318 177.584 0.054 0.000 1.472 51 A CA 0.721 52.789 52.037 0.052 0.000 0.734 51 A CB -1.894 17.133 19.000 0.044 0.000 1.091 51 A HN -0.649 7.506 8.150 0.065 0.035 0.426 52 I N -3.117 117.487 120.570 0.057 0.000 2.648 52 I HA 0.166 4.360 4.170 0.039 0.000 0.304 52 I C -0.914 175.215 176.117 0.020 0.000 1.009 52 I CA -0.977 60.353 61.300 0.050 0.000 1.114 52 I CB 3.396 41.452 38.000 0.095 0.000 1.293 52 I HN -0.780 7.465 8.210 0.057 0.000 0.449 53 D N 4.537 124.932 120.400 -0.009 0.000 2.392 53 D HA -0.031 4.606 4.640 -0.004 0.000 0.206 53 D C 0.656 176.948 176.300 -0.013 0.000 1.046 53 D CA 1.055 55.046 54.000 -0.015 0.000 0.865 53 D CB 0.392 41.172 40.800 -0.034 0.000 0.969 53 D HN 0.278 8.628 8.370 -0.032 0.000 0.509 54 K N -0.343 120.050 120.400 -0.012 0.000 2.745 54 K HA 0.083 4.402 4.320 -0.001 0.000 0.223 54 K C 0.488 177.113 176.600 0.041 0.000 1.057 54 K CA -0.485 55.808 56.287 0.010 0.000 1.217 54 K CB -0.972 31.533 32.500 0.009 0.000 0.993 54 K HN -0.057 8.181 8.250 -0.020 0.000 0.478 55 S N -0.768 114.950 115.700 0.031 0.000 2.465 55 S HA -0.293 4.200 4.470 0.039 0.000 0.241 55 S C 0.485 175.097 174.600 0.019 0.000 1.000 55 S CA 2.885 61.103 58.200 0.029 0.000 0.964 55 S CB -0.338 62.874 63.200 0.019 0.000 0.763 55 S HN 0.317 8.527 8.310 0.021 0.112 0.512 56 L N -5.057 116.176 121.223 0.016 0.000 2.633 56 L HA 0.067 4.410 4.340 0.004 0.000 0.235 56 L C 0.435 177.312 176.870 0.012 0.000 1.163 56 L CA 0.276 55.121 54.840 0.009 0.000 0.859 56 L CB -1.471 40.592 42.059 0.006 0.000 0.973 56 L HN -0.438 7.742 8.230 0.015 0.059 0.451 57 T N 2.945 117.512 114.554 0.022 0.000 2.902 57 T HA 0.322 4.680 4.350 0.014 0.000 0.283 57 T C -1.894 172.809 174.700 0.005 0.000 1.009 57 T CA -2.750 59.362 62.100 0.021 0.000 1.051 57 T CB 2.405 71.303 68.868 0.050 0.000 0.999 57 T HN -0.438 7.724 8.240 0.031 0.097 0.474 58 P HA 0.077 4.479 4.420 -0.030 0.000 0.273 58 P C -1.633 175.644 177.300 -0.039 0.000 1.319 58 P CA -0.520 62.562 63.100 -0.028 0.000 0.885 58 P CB -0.232 31.447 31.700 -0.035 0.000 1.015 59 V N 5.839 125.728 119.914 -0.042 0.000 2.408 59 V HA 0.147 4.522 4.120 -0.055 -0.288 0.267 59 V C 0.374 176.418 176.094 -0.084 0.000 1.047 59 V CA -0.522 61.745 62.300 -0.056 0.000 0.937 59 V CB -0.133 31.665 31.823 -0.042 0.000 0.999 59 V HN -0.174 7.994 8.190 -0.036 0.000 0.472 60 T N 6.875 121.366 114.554 -0.105 0.000 2.862 60 T HA 0.133 4.409 4.350 -0.122 0.000 0.276 60 T C -1.578 173.050 174.700 -0.120 0.000 0.974 60 T CA -1.497 60.525 62.100 -0.131 0.000 0.966 60 T CB 1.453 70.214 68.868 -0.178 0.000 1.072 60 T HN -0.227 7.949 8.240 -0.106 0.000 0.538 61 L N 1.609 122.764 121.223 -0.113 0.000 2.356 61 L HA 0.524 5.009 4.340 -0.007 -0.150 0.277 61 L C -1.212 175.663 176.870 0.009 0.000 0.996 61 L CA -1.081 53.736 54.840 -0.039 0.000 0.822 61 L CB 1.775 43.782 42.059 -0.088 0.000 1.256 61 L HN 0.050 8.204 8.230 -0.126 0.000 0.413 62 V N -2.769 117.201 119.914 0.093 0.000 3.155 62 V HA 0.535 4.830 4.120 0.046 -0.148 0.313 62 V C -1.799 174.418 176.094 0.205 0.000 1.162 62 V CA -3.047 59.321 62.300 0.112 0.000 1.048 62 V CB 3.301 35.172 31.823 0.079 0.000 1.092 62 V HN 0.795 9.068 8.190 0.138 0.000 0.447 63 L N -1.523 119.785 121.223 0.143 0.000 2.287 63 L HA 0.258 4.447 4.340 -0.252 0.000 0.287 63 L C 0.812 177.681 176.870 -0.001 0.000 1.022 63 L CA -1.645 53.163 54.840 -0.052 0.000 0.814 63 L CB 1.281 43.285 42.059 -0.093 0.000 1.217 63 L HN 0.221 8.529 8.230 0.187 0.034 0.420 64 A N 5.918 128.690 122.820 -0.081 0.000 2.076 64 A HA -0.304 4.017 4.320 0.001 0.000 0.220 64 A C 0.885 178.427 177.584 -0.070 0.000 1.160 64 A CA 2.730 54.738 52.037 -0.048 0.000 0.653 64 A CB -0.064 18.890 19.000 -0.077 0.000 0.801 64 A HN 0.974 9.010 8.150 -0.189 0.000 0.455 65 E N -2.021 118.120 120.200 -0.098 0.000 2.052 65 E HA -0.232 4.069 4.350 -0.081 0.000 0.192 65 E C 0.692 177.257 176.600 -0.058 0.000 0.958 65 E CA 1.508 57.856 56.400 -0.087 0.000 0.835 65 E CB -0.247 29.386 29.700 -0.111 0.000 0.811 65 E HN -0.067 8.167 8.360 -0.143 0.040 0.462 66 D N -3.829 116.539 120.400 -0.053 0.000 2.249 66 D HA -0.043 4.588 4.640 -0.016 0.000 0.205 66 D C 0.907 177.260 176.300 0.089 0.000 0.962 66 D CA -0.178 53.815 54.000 -0.010 0.000 0.860 66 D CB 0.288 41.056 40.800 -0.054 0.000 0.955 66 D HN -0.125 8.191 8.370 -0.090 0.000 0.505 67 G N -1.104 107.783 108.800 0.145 0.000 2.179 67 G HA2 -0.327 4.033 3.960 0.503 0.000 0.257 67 G HA3 -0.327 3.943 3.960 0.517 0.000 0.257 67 G C -1.223 173.920 174.900 0.407 0.000 1.010 67 G CA 0.449 45.813 45.100 0.441 0.000 0.736 67 G HN -0.145 8.077 8.290 0.066 0.107 0.513 68 T N -0.249 114.407 114.554 0.170 0.000 2.845 68 T HA 0.162 4.568 4.350 0.093 0.000 0.288 68 T C -0.112 174.603 174.700 0.025 0.000 0.980 68 T CA -2.207 59.943 62.100 0.083 0.000 1.071 68 T CB 0.731 69.627 68.868 0.047 0.000 0.941 68 T HN -0.652 7.611 8.240 0.103 0.039 0.487 69 I N 4.958 125.499 120.570 -0.049 0.000 2.496 69 I HA 0.544 4.959 4.170 -0.048 -0.274 0.285 69 I C -0.940 175.183 176.117 0.009 0.000 1.080 69 I CA -1.032 60.230 61.300 -0.064 0.000 1.404 69 I CB 0.733 38.636 38.000 -0.161 0.000 1.403 69 I HN 0.273 8.436 8.210 -0.079 0.000 0.539 70 V N 7.776 127.717 119.914 0.045 0.000 2.294 70 V HA 0.125 4.315 4.120 0.117 0.000 0.272 70 V C -0.197 175.909 176.094 0.020 0.000 1.027 70 V CA -1.417 60.938 62.300 0.091 0.000 0.823 70 V CB -0.656 31.279 31.823 0.188 0.000 1.030 70 V HN -0.150 8.065 8.190 0.042 0.000 0.457 71 D N 4.742 125.146 120.400 0.007 0.000 2.348 71 D HA -0.147 4.459 4.640 -0.056 0.000 0.216 71 D C -0.337 175.951 176.300 -0.020 0.000 0.970 71 D CA 0.946 54.930 54.000 -0.027 0.000 0.889 71 D CB 0.462 41.248 40.800 -0.024 0.000 0.912 71 D HN 0.234 8.618 8.370 0.024 0.000 0.524 72 D N -0.749 119.661 120.400 0.017 0.000 2.252 72 D HA 0.158 4.799 4.640 0.001 0.000 0.245 72 D C 0.115 176.451 176.300 0.060 0.000 1.009 72 D CA -0.239 53.775 54.000 0.024 0.000 0.870 72 D CB 2.502 43.320 40.800 0.031 0.000 1.251 72 D HN -0.456 7.887 8.370 0.049 0.057 0.460 73 D N -0.365 120.077 120.400 0.070 0.000 2.378 73 D HA -0.295 4.488 4.640 0.237 0.000 0.227 73 D C 0.571 176.994 176.300 0.206 0.000 1.012 73 D CA 1.716 55.834 54.000 0.198 0.000 0.905 73 D CB -0.232 40.693 40.800 0.209 0.000 0.895 73 D HN 0.320 8.716 8.370 0.043 0.000 0.532 74 D N 0.178 120.640 120.400 0.103 0.000 2.286 74 D HA -0.404 4.231 4.640 -0.009 0.000 0.197 74 D C 1.968 178.302 176.300 0.056 0.000 1.015 74 D CA 3.471 57.480 54.000 0.014 0.000 0.871 74 D CB -0.620 40.137 40.800 -0.072 0.000 1.044 74 D HN 0.237 8.564 8.370 0.075 0.088 0.459 75 Y N -1.445 118.934 120.300 0.132 0.000 2.333 75 Y HA -0.262 4.362 4.550 0.124 0.000 0.290 75 Y C 1.838 177.876 175.900 0.230 0.000 1.144 75 Y CA 2.348 60.547 58.100 0.164 0.000 1.228 75 Y CB -0.218 38.352 38.460 0.182 0.000 0.985 75 Y HN -0.075 8.326 8.280 0.200 0.000 0.542 76 F N -2.419 117.646 119.950 0.191 0.000 2.250 76 F HA -0.314 4.215 4.527 0.004 0.000 0.301 76 F C -0.299 175.534 175.800 0.056 0.000 1.077 76 F CA 2.510 60.537 58.000 0.044 0.000 1.348 76 F CB -0.110 38.855 39.000 -0.059 0.000 1.040 76 F HN -0.429 8.016 8.300 0.447 0.123 0.509 77 L N -5.811 115.396 121.223 -0.027 0.000 2.575 77 L HA 0.019 4.177 4.340 -0.303 0.000 0.228 77 L C 0.561 177.415 176.870 -0.027 0.000 1.075 77 L CA 0.131 54.888 54.840 -0.138 0.000 0.867 77 L CB 0.859 42.870 42.059 -0.079 0.000 1.097 77 L HN -0.619 7.543 8.230 0.124 0.143 0.485 78 C N -1.586 117.745 119.300 0.053 0.000 2.432 78 C HA -0.298 4.176 4.460 0.023 0.000 0.282 78 C C 0.623 175.683 174.990 0.117 0.000 1.388 78 C CA 1.647 60.706 59.018 0.070 0.000 1.777 78 C CB 0.513 28.292 27.740 0.064 0.000 1.882 78 C HN -0.337 7.859 8.230 0.089 0.087 0.520 79 L N -0.994 120.320 121.223 0.151 0.000 2.468 79 L HA 0.292 4.715 4.340 0.138 0.000 0.254 79 L C -1.570 175.338 176.870 0.063 0.000 1.171 79 L CA -1.633 53.290 54.840 0.139 0.000 0.809 79 L CB -0.398 41.795 42.059 0.224 0.000 1.155 79 L HN -0.827 7.464 8.230 0.166 0.039 0.473 80 P HA 0.187 4.616 4.420 0.015 0.000 0.275 80 P C -0.315 176.998 177.300 0.021 0.000 1.266 80 P CA -0.637 62.480 63.100 0.029 0.000 0.793 80 P CB 0.880 32.598 31.700 0.030 0.000 1.074 81 S N -1.611 114.093 115.700 0.006 0.000 2.348 81 S HA -0.389 4.064 4.470 -0.029 0.000 0.221 81 S C -0.014 174.606 174.600 0.034 0.000 1.033 81 S CA 3.417 61.617 58.200 -0.000 0.000 1.010 81 S CB -0.023 63.176 63.200 -0.001 0.000 0.891 81 S HN 0.119 8.431 8.310 0.004 0.000 0.442 82 N N -0.054 118.670 118.700 0.040 0.000 2.421 82 N HA -0.065 4.714 4.740 0.065 0.000 0.260 82 N C -0.957 174.598 175.510 0.076 0.000 1.173 82 N CA 0.582 53.665 53.050 0.056 0.000 0.960 82 N CB -0.344 38.165 38.487 0.037 0.000 1.273 82 N HN -0.287 8.110 8.380 0.029 0.000 0.497 83 T N 4.661 119.293 114.554 0.130 0.000 2.952 83 T HA 0.195 4.577 4.350 0.054 0.000 0.305 83 T C -1.967 172.844 174.700 0.186 0.000 1.064 83 T CA -1.535 60.654 62.100 0.149 0.000 1.008 83 T CB 1.969 71.025 68.868 0.313 0.000 1.078 83 T HN -0.395 7.936 8.240 0.151 0.000 0.459 84 K N 7.408 127.808 120.400 0.001 0.000 2.172 84 K HA 0.110 4.519 4.320 0.148 0.000 0.276 84 K C -1.181 175.321 176.600 -0.164 0.000 1.013 84 K CA -0.159 56.140 56.287 0.020 0.000 0.913 84 K CB 1.140 33.622 32.500 -0.030 0.000 1.055 84 K HN 0.345 8.541 8.250 -0.089 0.000 0.461 85 F N 1.669 121.657 119.950 0.064 0.000 2.640 85 F HA 0.347 4.913 4.527 0.064 0.000 0.324 85 F C -0.779 175.042 175.800 0.035 0.000 1.077 85 F CA -1.017 57.018 58.000 0.059 0.000 0.965 85 F CB 4.898 43.943 39.000 0.076 0.000 1.351 85 F HN -0.211 8.276 8.300 0.311 0.000 0.487 86 V N 0.247 120.310 119.914 0.250 0.000 2.808 86 V HA 0.290 4.451 4.120 0.070 0.000 0.308 86 V C -2.360 173.795 176.094 0.102 0.000 1.099 86 V CA -1.065 61.315 62.300 0.133 0.000 0.920 86 V CB 4.502 36.416 31.823 0.152 0.000 1.014 86 V HN 0.001 8.392 8.190 0.334 0.000 0.425 87 A N 5.866 128.696 122.820 0.016 0.000 2.343 87 A HA 0.884 5.418 4.320 -0.029 -0.232 0.316 87 A C -1.166 176.383 177.584 -0.057 0.000 1.104 87 A CA -2.318 49.701 52.037 -0.030 0.000 0.768 87 A CB 3.053 22.021 19.000 -0.053 0.000 1.213 87 A HN 0.134 8.270 8.150 -0.025 0.000 0.456 88 L N 3.239 124.420 121.223 -0.070 0.000 2.265 88 L HA 0.225 4.516 4.340 -0.081 0.000 0.288 88 L C -0.373 176.445 176.870 -0.086 0.000 1.058 88 L CA -1.264 53.530 54.840 -0.077 0.000 0.809 88 L CB -1.082 40.931 42.059 -0.076 0.000 1.179 88 L HN -0.155 8.019 8.230 -0.093 0.000 0.429 89 A N 4.947 127.695 122.820 -0.121 0.000 2.301 89 A HA 0.092 4.414 4.320 0.003 0.000 0.287 89 A C -0.075 177.526 177.584 0.029 0.000 1.274 89 A CA -1.070 50.954 52.037 -0.022 0.000 0.865 89 A CB 1.225 20.239 19.000 0.022 0.000 1.324 89 A HN 0.340 8.356 8.150 -0.223 0.000 0.508 90 S N -2.040 113.725 115.700 0.108 0.000 2.421 90 S HA -0.418 4.082 4.470 0.052 0.000 0.239 90 S C 0.553 175.203 174.600 0.083 0.000 1.054 90 S CA 2.666 60.921 58.200 0.092 0.000 1.035 90 S CB 0.133 63.407 63.200 0.124 0.000 0.840 90 S HN 0.384 8.783 8.310 0.150 0.000 0.475 91 N N 1.080 119.842 118.700 0.104 0.000 2.415 91 N HA -0.044 4.745 4.740 0.082 0.000 0.250 91 N C -0.057 175.459 175.510 0.011 0.000 1.127 91 N CA -0.534 52.556 53.050 0.066 0.000 0.945 91 N CB -0.237 38.300 38.487 0.083 0.000 1.196 91 N HN -0.786 7.646 8.380 0.150 0.038 0.499 92 E N 2.936 123.152 120.200 0.028 0.000 2.510 92 E HA -0.361 3.996 4.350 0.013 0.000 0.202 92 E C -0.016 176.636 176.600 0.087 0.000 1.072 92 E CA 0.677 57.098 56.400 0.035 0.000 0.883 92 E CB -0.537 29.180 29.700 0.028 0.000 0.818 92 E HN -0.058 8.323 8.360 0.035 0.000 0.548 93 K N 1.645 122.083 120.400 0.065 0.000 2.036 93 K HA -0.304 4.068 4.320 0.087 0.000 0.246 93 K C -0.851 175.834 176.600 0.142 0.000 1.148 93 K CA 0.484 56.819 56.287 0.080 0.000 1.200 93 K CB -0.716 31.804 32.500 0.034 0.000 0.964 93 K HN -0.788 7.620 8.250 0.039 -0.135 0.364 94 W N 7.003 128.289 121.300 -0.024 0.000 2.576 94 W HA 0.116 4.756 4.660 -0.033 0.000 0.360 94 W C -1.262 175.273 176.519 0.027 0.000 1.109 94 W CA -1.590 55.748 57.345 -0.013 0.000 1.237 94 W CB 1.974 31.426 29.460 -0.014 0.000 1.369 94 W HN -0.342 8.013 8.180 0.297 0.004 0.609 95 A N 6.543 128.806 122.820 -0.928 0.000 2.391 95 A HA 0.151 4.206 4.320 -0.442 0.000 0.316 95 A C -2.406 174.421 177.584 -1.262 0.000 1.381 95 A CA -0.502 51.058 52.037 -0.795 0.000 0.998 95 A CB -0.232 18.462 19.000 -0.510 0.000 1.147 95 A HN 0.179 7.648 8.150 -1.134 0.000 0.545 96 Y N 3.682 123.410 120.300 -0.954 0.000 2.631 96 Y HA 0.126 3.969 4.550 -1.179 0.000 0.328 96 Y C -1.144 174.529 175.900 -0.378 0.000 1.118 96 Y CA -1.518 56.090 58.100 -0.819 0.000 1.206 96 Y CB 3.234 41.438 38.460 -0.426 0.000 1.337 96 Y HN -0.012 8.039 8.280 -0.381 0.000 0.515 97 N N 1.460 119.401 118.700 -1.266 0.000 2.513 97 N HA -0.062 4.392 4.740 -0.476 0.000 0.274 97 N C -1.310 173.918 175.510 -0.469 0.000 1.189 97 N CA -0.055 52.547 53.050 -0.746 0.000 0.975 97 N CB 0.786 38.814 38.487 -0.765 0.000 1.157 97 N HN -0.018 6.823 8.380 -2.565 0.000 0.465 98 N N 0.723 119.276 118.700 -0.245 0.000 2.439 98 N HA 0.078 4.786 4.740 -0.053 0.000 0.249 98 N C -1.065 174.395 175.510 -0.082 0.000 1.003 98 N CA 0.050 53.035 53.050 -0.109 0.000 0.942 98 N CB 0.500 38.937 38.487 -0.084 0.000 1.115 98 N HN 0.068 8.307 8.380 -0.235 0.000 0.505 99 S N 3.286 118.969 115.700 -0.028 0.000 2.634 99 S HA 0.193 4.645 4.470 -0.030 0.000 0.296 99 S C -0.809 173.800 174.600 0.014 0.000 1.104 99 S CA -0.781 57.413 58.200 -0.010 0.000 0.920 99 S CB 0.793 63.999 63.200 0.010 0.000 1.111 99 S HN 0.254 8.573 8.310 0.015 0.000 0.493 100 D N 0.000 120.406 120.400 0.009 0.000 6.856 100 D HA 0.000 4.648 4.640 0.013 0.000 0.175 100 D CA 0.000 54.008 54.000 0.013 0.000 0.868 100 D CB 0.000 40.803 40.800 0.005 0.000 0.688 100 D HN 0.000 8.371 8.370 0.002 0.000 0.683