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 3huw_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 19 K C 0.000 176.583 176.600 -0.028 0.000 0.000 19 K CA 0.000 56.275 56.287 -0.020 0.000 0.000 19 K CB 0.000 32.488 32.500 -0.021 0.000 0.000 20 A N 1.262 124.060 122.820 -0.036 0.000 2.134 20 A HA 0.229 4.549 4.320 0.000 0.000 0.229 20 A C -1.255 176.286 177.584 -0.071 0.000 2.614 20 A CA -0.382 51.624 52.037 -0.051 0.000 1.956 20 A CB -0.529 18.438 19.000 -0.056 0.000 0.478 20 A HN 0.074 8.224 8.150 -0.000 0.000 0.878 21 K N 1.174 121.540 120.400 -0.058 0.000 2.253 21 K HA 0.216 4.536 4.320 0.000 0.000 0.273 21 K C 1.516 178.051 176.600 -0.107 0.000 1.118 21 K CA 0.168 56.414 56.287 -0.069 0.000 1.100 21 K CB 0.170 32.651 32.500 -0.032 0.000 0.932 21 K HN 0.387 8.637 8.250 -0.000 0.000 0.433 22 V N 2.807 122.601 119.914 -0.200 0.000 2.467 22 V HA -0.408 3.712 4.120 0.000 0.000 0.266 22 V C 2.242 178.176 176.094 -0.267 0.000 1.124 22 V CA 2.246 64.337 62.300 -0.349 0.000 1.121 22 V CB -0.771 30.623 31.823 -0.713 0.000 0.695 22 V HN 0.720 8.910 8.190 -0.000 0.000 0.466 23 K N 1.575 121.910 120.400 -0.107 0.000 1.970 23 K HA -0.078 4.242 4.320 0.000 0.000 0.225 23 K C 1.182 177.827 176.600 0.075 0.000 1.045 23 K CA 1.741 58.072 56.287 0.073 0.000 1.002 23 K CB -0.792 31.767 32.500 0.100 0.000 0.743 23 K HN 0.464 8.714 8.250 -0.000 0.000 0.445 24 A N 0.241 123.088 122.820 0.045 0.000 2.785 24 A HA 0.201 4.521 4.320 0.000 0.000 0.294 24 A C -0.117 177.469 177.584 0.003 0.000 1.597 24 A CA 0.780 52.841 52.037 0.040 0.000 1.283 24 A CB -0.492 18.524 19.000 0.028 0.000 1.088 24 A HN 0.603 8.753 8.150 -0.000 0.000 0.568 25 T N 0.923 115.479 114.554 0.003 0.000 3.310 25 T HA 0.178 4.528 4.350 0.000 0.000 0.266 25 T C 0.154 174.846 174.700 -0.014 0.000 0.842 25 T CA -0.010 62.073 62.100 -0.029 0.000 0.815 25 T CB -0.258 68.560 68.868 -0.084 0.000 1.247 25 T HN 0.375 8.615 8.240 -0.000 0.000 0.697 26 L N 0.387 121.620 121.223 0.018 0.000 2.301 26 L HA 0.811 5.151 4.340 0.000 0.000 0.264 26 L C 1.256 178.229 176.870 0.172 0.000 1.016 26 L CA -0.981 53.892 54.840 0.056 0.000 0.821 26 L CB 1.550 43.580 42.059 -0.048 0.000 1.346 26 L HN 0.232 8.462 8.230 -0.000 0.000 0.429 27 G N -0.711 108.207 108.800 0.196 0.000 3.311 27 G HA2 0.083 4.043 3.960 0.000 0.000 0.169 27 G HA3 0.083 4.043 3.960 0.000 0.000 0.169 27 G C -0.387 174.665 174.900 0.253 0.000 1.852 27 G CA -0.106 45.105 45.100 0.185 0.000 1.010 27 G HN 0.574 8.864 8.290 -0.000 0.000 0.530 28 E N 0.549 120.836 120.200 0.146 0.000 2.070 28 E HA 0.409 4.759 4.350 0.000 0.000 0.261 28 E C -0.929 175.697 176.600 0.043 0.000 0.926 28 E CA -0.528 55.880 56.400 0.012 0.000 0.760 28 E CB 0.288 29.974 29.700 -0.025 0.000 1.133 28 E HN 0.274 8.634 8.360 -0.000 0.000 0.420 29 F N 0.736 120.696 119.950 0.018 0.000 2.509 29 F HA 0.535 5.062 4.527 -0.000 0.000 0.334 29 F C 0.003 175.792 175.800 -0.018 0.000 1.060 29 F CA -1.401 56.600 58.000 0.003 0.000 0.997 29 F CB 0.755 39.769 39.000 0.023 0.000 1.271 29 F HN 0.047 8.347 8.300 -0.000 0.000 0.488 30 D N 2.239 122.687 120.400 0.081 0.000 2.473 30 D HA 0.181 4.821 4.640 0.000 0.000 0.226 30 D C 0.616 176.952 176.300 0.061 0.000 1.089 30 D CA -0.535 53.453 54.000 -0.021 0.000 0.883 30 D CB 0.651 41.430 40.800 -0.034 0.000 1.029 30 D HN 0.740 9.110 8.370 -0.000 0.000 0.517 31 L N 1.305 122.560 121.223 0.054 0.000 2.786 31 L HA 0.264 4.604 4.340 0.000 0.000 0.250 31 L C 1.368 178.239 176.870 0.002 0.000 1.151 31 L CA 0.234 55.119 54.840 0.075 0.000 0.910 31 L CB -0.095 42.018 42.059 0.090 0.000 1.082 31 L HN 0.104 8.334 8.230 -0.000 0.000 0.433 32 R N 0.556 121.049 120.500 -0.012 0.000 2.167 32 R HA 0.088 4.428 4.340 0.000 0.000 0.201 32 R C 0.479 176.756 176.300 -0.037 0.000 1.024 32 R CA 0.114 56.207 56.100 -0.010 0.000 1.053 32 R CB 0.103 30.387 30.300 -0.026 0.000 0.987 32 R HN 0.500 8.770 8.270 -0.000 0.000 0.493 33 D N -0.248 120.089 120.400 -0.105 0.000 2.424 33 D HA -0.111 4.529 4.640 0.000 0.000 0.244 33 D C -0.089 176.101 176.300 -0.184 0.000 1.134 33 D CA 0.115 53.957 54.000 -0.264 0.000 0.881 33 D CB 0.580 41.262 40.800 -0.196 0.000 1.191 33 D HN 0.345 8.715 8.370 -0.000 0.000 0.445 34 Y N 0.976 121.263 120.300 -0.021 0.000 2.584 34 Y HA 0.451 5.001 4.550 -0.000 0.000 0.254 34 Y C 1.245 177.126 175.900 -0.031 0.000 1.177 34 Y CA -0.506 57.574 58.100 -0.032 0.000 1.216 34 Y CB 0.039 38.481 38.460 -0.030 0.000 1.172 34 Y HN 0.281 8.561 8.280 -0.000 0.000 0.529 35 R N 0.535 121.024 120.500 -0.018 0.000 2.394 35 R HA 0.075 4.415 4.340 0.000 0.000 0.220 35 R C 0.771 177.068 176.300 -0.005 0.000 0.887 35 R CA 0.381 56.498 56.100 0.028 0.000 1.034 35 R CB 0.069 30.375 30.300 0.011 0.000 1.179 35 R HN 0.234 8.504 8.270 -0.000 0.000 0.561 36 N N 2.797 121.480 118.700 -0.029 0.000 2.715 36 N HA -0.075 4.665 4.740 0.000 0.000 0.254 36 N C 1.370 176.874 175.510 -0.010 0.000 1.306 36 N CA 0.556 53.596 53.050 -0.017 0.000 0.956 36 N CB -0.204 38.276 38.487 -0.013 0.000 1.296 36 N HN 0.095 8.475 8.380 -0.000 0.000 0.512 37 V N -0.905 119.006 119.914 -0.005 0.000 2.285 37 V HA -0.448 3.672 4.120 0.000 0.000 0.259 37 V C 1.860 177.952 176.094 -0.003 0.000 1.088 37 V CA 2.480 64.777 62.300 -0.005 0.000 1.098 37 V CB -1.111 30.710 31.823 -0.004 0.000 0.738 37 V HN 0.452 8.642 8.190 -0.000 0.000 0.461 38 E N 0.121 120.320 120.200 -0.003 0.000 2.147 38 E HA -0.175 4.175 4.350 0.000 0.000 0.199 38 E C 2.195 178.796 176.600 0.002 0.000 1.005 38 E CA 1.877 58.276 56.400 -0.001 0.000 0.810 38 E CB -0.363 29.335 29.700 -0.003 0.000 0.736 38 E HN 0.721 9.081 8.360 -0.000 0.000 0.460 39 V N 0.959 120.871 119.914 -0.004 0.000 2.488 39 V HA -0.188 3.932 4.120 0.000 0.000 0.246 39 V C 2.211 178.330 176.094 0.042 0.000 1.046 39 V CA 1.122 63.413 62.300 -0.015 0.000 1.053 39 V CB -0.336 31.457 31.823 -0.050 0.000 0.679 39 V HN 0.233 8.423 8.190 -0.000 0.000 0.458 40 L N 0.117 121.340 121.223 -0.000 0.000 2.027 40 L HA -0.173 4.167 4.340 0.000 0.000 0.206 40 L C 2.627 179.567 176.870 0.116 0.000 1.074 40 L CA 1.736 56.571 54.840 -0.009 0.000 0.745 40 L CB -0.614 41.413 42.059 -0.053 0.000 0.898 40 L HN 0.297 8.527 8.230 -0.000 0.000 0.433 41 K N 1.035 121.471 120.400 0.060 0.000 2.107 41 K HA -0.276 4.043 4.320 0.000 0.000 0.211 41 K C 2.051 178.696 176.600 0.074 0.000 1.049 41 K CA 1.671 57.987 56.287 0.048 0.000 0.927 41 K CB -0.334 32.175 32.500 0.015 0.000 0.714 41 K HN -0.014 8.236 8.250 -0.000 0.000 0.452 42 R N -1.348 119.204 120.500 0.087 0.000 2.355 42 R HA -0.084 4.256 4.340 0.000 0.000 0.219 42 R C 0.955 177.196 176.300 -0.099 0.000 1.107 42 R CA 1.217 57.310 56.100 -0.011 0.000 1.021 42 R CB -0.132 30.125 30.300 -0.071 0.000 0.852 42 R HN 0.256 8.527 8.270 -0.000 0.000 0.475 43 F N -1.285 118.618 119.950 -0.079 0.000 2.553 43 F HA 0.164 4.691 4.527 0.000 0.000 0.282 43 F C 1.366 177.147 175.800 -0.032 0.000 1.089 43 F CA -0.133 57.833 58.000 -0.057 0.000 1.411 43 F CB -0.197 38.771 39.000 -0.054 0.000 1.125 43 F HN -0.136 8.164 8.300 -0.000 0.000 0.610 44 L N -0.369 120.948 121.223 0.155 0.000 2.275 44 L HA 0.038 4.378 4.340 0.000 0.000 0.169 44 L C 0.926 177.822 176.870 0.043 0.000 0.967 44 L CA 1.073 55.962 54.840 0.082 0.000 2.085 44 L CB -0.592 41.496 42.059 0.049 0.000 2.056 44 L HN 0.272 8.502 8.230 -0.000 0.000 0.650 45 S N -3.162 112.554 115.700 0.026 0.000 2.660 45 S HA 0.095 4.565 4.470 0.000 0.000 0.264 45 S C 0.013 174.618 174.600 0.009 0.000 1.131 45 S CA -0.797 57.409 58.200 0.010 0.000 0.846 45 S CB 0.716 63.923 63.200 0.012 0.000 1.151 45 S HN 0.386 8.696 8.310 -0.000 0.000 0.486 46 E N 0.648 120.850 120.200 0.003 0.000 2.501 46 E HA -0.008 4.342 4.350 0.000 0.000 0.203 46 E C 0.872 177.479 176.600 0.011 0.000 1.072 46 E CA 1.581 57.983 56.400 0.004 0.000 0.885 46 E CB -0.450 29.250 29.700 0.001 0.000 0.813 46 E HN 0.661 9.021 8.360 -0.000 0.000 0.556 47 T N -2.393 112.171 114.554 0.017 0.000 3.115 47 T HA 0.302 4.652 4.350 0.000 0.000 0.256 47 T C 1.217 175.938 174.700 0.036 0.000 0.970 47 T CA 0.529 62.644 62.100 0.025 0.000 1.010 47 T CB 1.188 70.071 68.868 0.026 0.000 1.151 47 T HN 0.271 8.511 8.240 -0.000 0.000 0.479 48 G N 1.418 110.240 108.800 0.037 0.000 2.370 48 G HA2 -0.086 3.874 3.960 0.000 0.000 0.174 48 G HA3 -0.086 3.874 3.960 0.000 0.000 0.174 48 G C 0.028 174.963 174.900 0.059 0.000 1.002 48 G CA -0.618 44.509 45.100 0.045 0.000 0.730 48 G HN 0.193 8.483 8.290 -0.000 0.000 0.497 49 K N 0.435 120.868 120.400 0.054 0.000 2.187 49 K HA 0.425 4.745 4.320 0.000 0.000 0.247 49 K C 0.541 177.181 176.600 0.065 0.000 1.019 49 K CA -0.328 55.995 56.287 0.059 0.000 0.893 49 K CB 0.646 33.174 32.500 0.047 0.000 1.025 49 K HN 0.094 8.344 8.250 -0.000 0.000 0.500 50 I N 2.968 123.580 120.570 0.071 0.000 2.316 50 I HA 0.127 4.297 4.170 0.000 0.000 0.286 50 I C 0.429 176.597 176.117 0.084 0.000 1.107 50 I CA -0.742 60.611 61.300 0.088 0.000 1.219 50 I CB -0.903 37.147 38.000 0.083 0.000 1.455 50 I HN 0.398 8.608 8.210 -0.000 0.000 0.498 51 L N 7.808 129.078 121.223 0.078 0.000 2.954 51 L HA -0.131 4.209 4.340 0.000 0.000 0.316 51 L C -1.446 175.459 176.870 0.059 0.000 1.192 51 L CA -0.498 54.372 54.840 0.051 0.000 0.863 51 L CB -0.319 41.752 42.059 0.021 0.000 1.198 51 L HN 0.335 8.565 8.230 -0.000 0.000 0.519 52 P HA -0.108 4.312 4.420 -0.000 0.000 0.261 52 P C 0.396 177.723 177.300 0.045 0.000 1.173 52 P CA 0.095 63.219 63.100 0.040 0.000 0.760 52 P CB 0.424 32.139 31.700 0.026 0.000 0.783 53 R N 3.998 124.531 120.500 0.056 0.000 2.174 53 R HA -0.233 4.107 4.340 0.000 0.000 0.253 53 R C 1.682 178.010 176.300 0.046 0.000 1.165 53 R CA 1.968 58.107 56.100 0.064 0.000 0.984 53 R CB -0.162 30.174 30.300 0.060 0.000 0.873 53 R HN 0.427 8.697 8.270 -0.000 0.000 0.456 54 R N -0.707 119.811 120.500 0.031 0.000 2.328 54 R HA 0.109 4.449 4.340 0.000 0.000 0.200 54 R C 1.449 177.754 176.300 0.008 0.000 0.983 54 R CA 0.459 56.571 56.100 0.020 0.000 1.062 54 R CB 0.040 30.349 30.300 0.016 0.000 0.956 54 R HN 0.095 8.365 8.270 -0.000 0.000 0.479 55 R N -0.238 120.264 120.500 0.004 0.000 2.197 55 R HA 0.096 4.436 4.340 0.000 0.000 0.188 55 R C 1.830 178.100 176.300 -0.050 0.000 1.015 55 R CA 1.572 57.659 56.100 -0.022 0.000 1.132 55 R CB -0.541 29.745 30.300 -0.024 0.000 1.134 55 R HN 0.432 8.702 8.270 -0.000 0.000 0.560 56 T N -1.583 112.949 114.554 -0.037 0.000 2.759 56 T HA -0.051 4.299 4.350 0.000 0.000 0.269 56 T C 1.351 176.037 174.700 -0.023 0.000 1.042 56 T CA 1.473 63.520 62.100 -0.089 0.000 1.140 56 T CB -0.338 68.584 68.868 0.090 0.000 0.864 56 T HN 0.461 8.701 8.240 -0.000 0.000 0.455 57 G N 0.899 109.719 108.800 0.034 0.000 2.204 57 G HA2 -0.075 3.885 3.960 0.000 0.000 0.244 57 G HA3 -0.075 3.885 3.960 0.000 0.000 0.244 57 G C -0.353 174.604 174.900 0.095 0.000 1.062 57 G CA -0.008 45.121 45.100 0.049 0.000 0.798 57 G HN 0.636 8.926 8.290 -0.000 0.000 0.496 58 L N 0.254 121.551 121.223 0.123 0.000 2.332 58 L HA 0.829 5.169 4.340 0.000 0.000 0.269 58 L C 1.290 178.212 176.870 0.087 0.000 1.016 58 L CA -0.078 54.843 54.840 0.135 0.000 0.809 58 L CB 1.436 43.610 42.059 0.191 0.000 1.280 58 L HN 0.280 8.510 8.230 -0.000 0.000 0.447 59 S N 0.244 115.986 115.700 0.070 0.000 2.641 59 S HA 0.268 4.738 4.470 0.000 0.000 0.251 59 S C 1.300 175.927 174.600 0.045 0.000 1.332 59 S CA 0.408 58.636 58.200 0.046 0.000 0.968 59 S CB 0.532 63.752 63.200 0.032 0.000 0.987 59 S HN 0.705 9.015 8.310 -0.000 0.000 0.587 60 A N 1.321 124.160 122.820 0.033 0.000 1.825 60 A HA -0.008 4.312 4.320 0.000 0.000 0.214 60 A C 2.151 179.753 177.584 0.031 0.000 1.206 60 A CA 1.803 53.858 52.037 0.031 0.000 0.609 60 A CB -1.213 17.801 19.000 0.023 0.000 0.851 60 A HN 0.933 9.083 8.150 -0.000 0.000 0.445 61 K N -0.161 120.253 120.400 0.023 0.000 2.034 61 K HA -0.272 4.048 4.320 0.000 0.000 0.214 61 K C 1.951 178.565 176.600 0.023 0.000 1.051 61 K CA 2.133 58.432 56.287 0.019 0.000 0.931 61 K CB -0.280 32.227 32.500 0.011 0.000 0.715 61 K HN 0.625 8.875 8.250 -0.000 0.000 0.446 62 E N 0.084 120.301 120.200 0.029 0.000 2.070 62 E HA -0.305 4.045 4.350 0.000 0.000 0.197 62 E C 2.163 178.797 176.600 0.057 0.000 1.004 62 E CA 1.717 58.142 56.400 0.041 0.000 0.805 62 E CB -0.137 29.600 29.700 0.061 0.000 0.744 62 E HN 0.282 8.642 8.360 -0.000 0.000 0.451 63 Q N 1.213 121.053 119.800 0.067 0.000 2.029 63 Q HA -0.235 4.105 4.340 0.000 0.000 0.209 63 Q C 1.965 177.996 176.000 0.051 0.000 0.999 63 Q CA 2.017 57.864 55.803 0.073 0.000 0.857 63 Q CB -0.111 28.668 28.738 0.068 0.000 0.926 63 Q HN 0.185 8.455 8.270 -0.000 0.000 0.415 64 R N -0.314 120.209 120.500 0.038 0.000 2.082 64 R HA -0.108 4.232 4.340 0.000 0.000 0.234 64 R C 2.517 178.831 176.300 0.023 0.000 1.136 64 R CA 1.746 57.863 56.100 0.029 0.000 0.935 64 R CB -0.812 29.503 30.300 0.024 0.000 0.842 64 R HN 0.349 8.619 8.270 -0.000 0.000 0.430 65 I N 1.273 121.855 120.570 0.019 0.000 2.367 65 I HA -0.324 3.846 4.170 0.000 0.000 0.256 65 I C 2.395 178.515 176.117 0.005 0.000 1.132 65 I CA 1.017 62.325 61.300 0.013 0.000 1.397 65 I CB -0.360 37.644 38.000 0.007 0.000 1.074 65 I HN 0.210 8.420 8.210 -0.000 0.000 0.435 66 L N 1.070 122.291 121.223 -0.003 0.000 2.013 66 L HA -0.009 4.331 4.340 0.000 0.000 0.204 66 L C 2.671 179.523 176.870 -0.031 0.000 1.081 66 L CA 2.160 56.970 54.840 -0.051 0.000 0.751 66 L CB -1.111 40.898 42.059 -0.084 0.000 0.901 66 L HN 0.111 8.341 8.230 -0.000 0.000 0.440 67 A N -0.212 122.608 122.820 -0.000 0.000 1.929 67 A HA -0.333 3.987 4.320 0.000 0.000 0.221 67 A C 2.121 179.717 177.584 0.019 0.000 1.211 67 A CA 2.546 54.594 52.037 0.019 0.000 0.657 67 A CB -0.923 18.098 19.000 0.035 0.000 0.827 67 A HN 0.518 8.668 8.150 -0.000 0.000 0.462 68 K N -0.592 119.820 120.400 0.020 0.000 2.589 68 K HA 0.080 4.400 4.320 0.000 0.000 0.192 68 K C 1.315 177.930 176.600 0.025 0.000 1.029 68 K CA 1.233 57.534 56.287 0.022 0.000 1.031 68 K CB -0.274 32.239 32.500 0.022 0.000 0.821 68 K HN 0.562 8.812 8.250 -0.000 0.000 0.502 69 T N -0.744 113.823 114.554 0.022 0.000 3.058 69 T HA 0.227 4.577 4.350 0.000 0.000 0.247 69 T C 1.542 176.255 174.700 0.023 0.000 0.987 69 T CA -0.100 62.026 62.100 0.043 0.000 1.062 69 T CB 0.120 69.015 68.868 0.045 0.000 1.048 69 T HN 0.012 8.252 8.240 -0.000 0.000 0.468 70 I N 1.586 122.152 120.570 -0.007 0.000 2.248 70 I HA -0.233 3.937 4.170 0.000 0.000 0.248 70 I C 2.325 178.434 176.117 -0.014 0.000 1.107 70 I CA 1.487 62.776 61.300 -0.019 0.000 1.373 70 I CB -0.337 37.657 38.000 -0.011 0.000 1.055 70 I HN 0.188 8.398 8.210 -0.000 0.000 0.418 71 K N 0.539 120.948 120.400 0.015 0.000 2.031 71 K HA -0.098 4.222 4.320 0.000 0.000 0.205 71 K C 2.302 178.905 176.600 0.005 0.000 1.049 71 K CA 1.033 57.346 56.287 0.044 0.000 0.939 71 K CB -0.178 32.362 32.500 0.068 0.000 0.717 71 K HN 0.207 8.457 8.250 -0.000 0.000 0.438 72 R N 0.709 121.195 120.500 -0.023 0.000 2.097 72 R HA -0.179 4.161 4.340 0.000 0.000 0.236 72 R C 2.461 178.692 176.300 -0.116 0.000 1.135 72 R CA 1.683 57.725 56.100 -0.096 0.000 0.934 72 R CB -0.590 29.623 30.300 -0.144 0.000 0.846 72 R HN 0.230 8.500 8.270 -0.000 0.000 0.431 73 A N 1.152 123.939 122.820 -0.056 0.000 1.927 73 A HA -0.259 4.061 4.320 0.000 0.000 0.220 73 A C 2.105 179.618 177.584 -0.118 0.000 1.185 73 A CA 1.730 53.743 52.037 -0.040 0.000 0.639 73 A CB -0.524 18.478 19.000 0.003 0.000 0.820 73 A HN 0.290 8.440 8.150 -0.000 0.000 0.451 74 R N -0.663 119.732 120.500 -0.174 0.000 2.127 74 R HA -0.119 4.221 4.340 0.000 0.000 0.228 74 R C 2.053 178.181 176.300 -0.287 0.000 1.125 74 R CA 1.872 57.732 56.100 -0.399 0.000 0.904 74 R CB -0.685 29.292 30.300 -0.538 0.000 0.831 74 R HN 0.558 8.828 8.270 -0.000 0.000 0.431 75 I N 1.136 121.675 120.570 -0.052 0.000 2.367 75 I HA -0.300 3.870 4.170 0.000 0.000 0.256 75 I C 2.024 178.135 176.117 -0.011 0.000 1.132 75 I CA 0.880 62.219 61.300 0.065 0.000 1.397 75 I CB -0.271 37.763 38.000 0.058 0.000 1.074 75 I HN 0.272 8.482 8.210 -0.000 0.000 0.435 76 L N 0.581 121.762 121.223 -0.069 0.000 2.622 76 L HA -0.009 4.331 4.340 0.000 0.000 0.233 76 L C 1.747 178.588 176.870 -0.048 0.000 1.156 76 L CA 1.556 56.360 54.840 -0.061 0.000 0.866 76 L CB -1.166 40.848 42.059 -0.075 0.000 0.980 76 L HN 0.560 8.790 8.230 -0.000 0.000 0.448 77 G N -1.067 107.689 108.800 -0.073 0.000 2.199 77 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 77 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 77 G C 1.036 175.887 174.900 -0.080 0.000 0.982 77 G CA 0.650 45.711 45.100 -0.065 0.000 0.632 77 G HN 0.358 8.648 8.290 -0.000 0.000 0.529 78 L N 0.212 121.385 121.223 -0.083 0.000 1.848 78 L HA 0.284 4.624 4.340 0.000 0.000 0.225 78 L C 2.116 178.925 176.870 -0.102 0.000 1.106 78 L CA 0.544 55.345 54.840 -0.065 0.000 0.906 78 L CB -0.867 41.173 42.059 -0.031 0.000 0.914 78 L HN 0.186 8.416 8.230 -0.000 0.000 0.476 79 L N 0.736 121.891 121.223 -0.114 0.000 2.483 79 L HA 0.061 4.401 4.340 0.000 0.000 0.277 79 L C -1.980 174.747 176.870 -0.239 0.000 1.248 79 L CA -1.275 53.486 54.840 -0.132 0.000 0.825 79 L CB -0.541 41.453 42.059 -0.109 0.000 1.096 79 L HN 0.212 8.442 8.230 -0.000 0.000 0.512 80 P HA 0.204 4.624 4.420 -0.000 0.000 0.284 80 P C -0.166 176.952 177.300 -0.303 0.000 1.292 80 P CA -0.268 62.690 63.100 -0.237 0.000 0.800 80 P CB 0.970 32.624 31.700 -0.076 0.000 1.188 81 F N -1.371 118.584 119.950 0.008 0.000 2.553 81 F HA 0.227 4.754 4.527 -0.000 0.000 0.282 81 F C 1.157 176.962 175.800 0.008 0.000 1.089 81 F CA 0.947 58.951 58.000 0.007 0.000 1.411 81 F CB -0.011 38.992 39.000 0.004 0.000 1.125 81 F HN 0.212 8.512 8.300 -0.000 0.000 0.610 82 T N -0.594 114.074 114.554 0.191 0.000 2.693 82 T HA 0.504 4.854 4.350 0.000 0.000 0.304 82 T C -1.772 172.971 174.700 0.070 0.000 1.471 82 T CA -0.979 61.186 62.100 0.109 0.000 0.993 82 T CB 2.926 71.852 68.868 0.096 0.000 1.554 82 T HN 0.101 8.341 8.240 -0.000 0.000 0.496 83 E N 0.350 120.580 120.200 0.049 0.000 3.969 83 E HA 0.151 4.501 4.350 0.000 0.000 0.392 83 E C -1.543 175.073 176.600 0.026 0.000 1.040 83 E CA -1.143 55.277 56.400 0.034 0.000 0.784 83 E CB 0.423 30.138 29.700 0.026 0.000 1.278 83 E HN 0.192 8.552 8.360 -0.000 0.000 0.515 84 K N 1.941 122.354 120.400 0.022 0.000 2.485 84 K HA 0.186 4.506 4.320 0.000 0.000 0.277 84 K C 0.166 176.773 176.600 0.013 0.000 0.990 84 K CA -0.437 55.860 56.287 0.017 0.000 0.994 84 K CB 0.617 33.126 32.500 0.014 0.000 0.906 84 K HN 0.499 8.749 8.250 -0.000 0.000 0.488 85 L N 2.064 123.294 121.223 0.011 0.000 2.454 85 L HA 0.211 4.551 4.340 0.000 0.000 0.256 85 L C -0.315 176.558 176.870 0.005 0.000 1.136 85 L CA -0.503 54.342 54.840 0.008 0.000 0.804 85 L CB 1.257 43.320 42.059 0.006 0.000 1.181 85 L HN 0.357 8.587 8.230 -0.000 0.000 0.469 86 V N 4.007 123.923 119.914 0.004 0.000 3.003 86 V HA 0.312 4.432 4.120 0.000 0.000 0.305 86 V C 0.717 176.812 176.094 0.002 0.000 1.078 86 V CA -0.553 61.748 62.300 0.002 0.000 1.083 86 V CB 0.726 32.550 31.823 0.001 0.000 1.039 86 V HN 0.995 9.185 8.190 -0.000 0.000 0.481 87 R N 2.503 123.004 120.500 0.001 0.000 3.041 87 R HA -0.245 4.095 4.340 0.000 0.000 0.715 87 R C -0.128 176.173 176.300 0.001 0.000 0.241 87 R CA 1.468 57.568 56.100 0.001 0.000 2.183 87 R CB -0.788 29.512 30.300 0.000 0.000 0.646 87 R HN 0.849 9.119 8.270 -0.000 0.000 0.689 88 K N 0.000 120.400 120.400 0.000 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.287 56.287 0.000 0.000 0.838 88 K CB 0.000 32.501 32.500 0.001 0.000 1.064 88 K HN 0.000 8.250 8.250 -0.000 0.000 0.543