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 3d5c_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 0.000 176.591 176.600 -0.014 0.000 0.000 19 K CA 0.000 56.282 56.287 -0.008 0.000 0.000 19 K CB 0.000 32.495 32.500 -0.008 0.000 0.000 20 A N 1.782 124.593 122.820 -0.016 0.000 2.599 20 A HA 0.462 4.782 4.320 0.000 0.000 0.300 20 A C -1.554 176.015 177.584 -0.026 0.000 1.151 20 A CA -0.734 51.287 52.037 -0.027 0.000 0.883 20 A CB 0.604 19.582 19.000 -0.037 0.000 1.480 20 A HN -0.023 8.127 8.150 0.000 0.000 0.401 21 K N 2.499 122.887 120.400 -0.020 0.000 2.263 21 K HA 0.304 4.624 4.320 0.000 0.000 0.282 21 K C 1.382 177.966 176.600 -0.028 0.000 1.089 21 K CA -0.277 56.005 56.287 -0.007 0.000 0.907 21 K CB 1.350 33.857 32.500 0.011 0.000 1.148 21 K HN 0.438 8.688 8.250 0.000 0.000 0.470 22 V N 2.915 122.798 119.914 -0.053 0.000 2.332 22 V HA -0.320 3.800 4.120 0.000 0.000 0.248 22 V C 2.343 178.404 176.094 -0.055 0.000 1.055 22 V CA 1.940 64.148 62.300 -0.152 0.000 1.038 22 V CB -0.451 31.188 31.823 -0.307 0.000 0.651 22 V HN 0.679 8.869 8.190 0.000 0.000 0.450 23 K N 1.323 121.774 120.400 0.085 0.000 2.127 23 K HA -0.224 4.096 4.320 0.000 0.000 0.208 23 K C 1.894 178.572 176.600 0.130 0.000 1.047 23 K CA 2.063 58.459 56.287 0.181 0.000 0.927 23 K CB -0.583 32.013 32.500 0.160 0.000 0.716 23 K HN 0.464 8.714 8.250 0.000 0.000 0.450 24 A N -0.892 121.962 122.820 0.057 0.000 1.975 24 A HA -0.001 4.319 4.320 0.000 0.000 0.215 24 A C 2.020 179.613 177.584 0.015 0.000 1.170 24 A CA 1.462 53.523 52.037 0.039 0.000 0.656 24 A CB -0.580 18.431 19.000 0.020 0.000 0.821 24 A HN 0.402 8.552 8.150 0.000 0.000 0.449 25 T N 0.292 114.829 114.554 -0.028 0.000 3.098 25 T HA 0.199 4.549 4.350 0.000 0.000 0.266 25 T C 0.316 174.978 174.700 -0.064 0.000 1.145 25 T CA 0.658 62.721 62.100 -0.061 0.000 1.092 25 T CB -0.433 68.367 68.868 -0.113 0.000 0.908 25 T HN 0.252 8.492 8.240 0.000 0.000 0.526 26 L N 0.234 121.441 121.223 -0.027 0.000 2.386 26 L HA 0.647 4.987 4.340 0.000 0.000 0.271 26 L C 1.006 177.985 176.870 0.181 0.000 0.993 26 L CA -1.169 53.669 54.840 -0.003 0.000 0.819 26 L CB 1.895 43.812 42.059 -0.237 0.000 1.294 26 L HN 0.071 8.301 8.230 0.000 0.000 0.414 27 G N 0.508 109.418 108.800 0.182 0.000 2.735 27 G HA2 0.074 4.034 3.960 0.000 0.000 0.192 27 G HA3 0.074 4.034 3.960 0.000 0.000 0.192 27 G C -0.246 174.817 174.900 0.271 0.000 1.547 27 G CA -0.357 44.854 45.100 0.184 0.000 1.080 27 G HN 0.665 8.955 8.290 0.000 0.000 0.569 28 E N 0.418 120.705 120.200 0.145 0.000 1.985 28 E HA 0.281 4.631 4.350 0.000 0.000 0.268 28 E C -0.996 175.682 176.600 0.131 0.000 1.219 28 E CA -0.389 56.052 56.400 0.067 0.000 0.942 28 E CB -0.433 29.280 29.700 0.022 0.000 1.045 28 E HN 0.272 8.632 8.360 0.000 0.000 0.413 29 F N 1.805 121.767 119.950 0.020 0.000 2.551 29 F HA 0.380 4.907 4.527 0.000 0.000 0.316 29 F C -0.519 175.285 175.800 0.006 0.000 1.089 29 F CA -1.665 56.347 58.000 0.020 0.000 0.915 29 F CB 1.123 40.152 39.000 0.049 0.000 1.186 29 F HN 0.040 8.340 8.300 0.000 0.000 0.456 30 D N 4.689 125.135 120.400 0.076 0.000 2.416 30 D HA 0.088 4.728 4.640 0.000 0.000 0.240 30 D C 1.012 177.355 176.300 0.073 0.000 1.250 30 D CA -0.242 53.746 54.000 -0.020 0.000 0.967 30 D CB 0.534 41.322 40.800 -0.020 0.000 1.059 30 D HN 0.777 9.147 8.370 0.000 0.000 0.512 31 L N 1.459 122.677 121.223 -0.008 0.000 2.622 31 L HA 0.220 4.560 4.340 0.000 0.000 0.233 31 L C 1.625 178.498 176.870 0.006 0.000 1.156 31 L CA 0.338 55.244 54.840 0.111 0.000 0.866 31 L CB 0.042 42.143 42.059 0.071 0.000 0.980 31 L HN 0.126 8.356 8.230 0.000 0.000 0.448 32 R N -0.072 120.412 120.500 -0.027 0.000 2.334 32 R HA 0.091 4.431 4.340 0.000 0.000 0.216 32 R C -0.077 176.196 176.300 -0.046 0.000 0.905 32 R CA -0.201 55.880 56.100 -0.031 0.000 1.064 32 R CB 0.221 30.496 30.300 -0.042 0.000 1.046 32 R HN 0.408 8.678 8.270 0.000 0.000 0.508 33 D N -1.052 119.307 120.400 -0.069 0.000 2.277 33 D HA -0.004 4.636 4.640 0.000 0.000 0.250 33 D C 0.136 176.366 176.300 -0.117 0.000 1.032 33 D CA -0.432 53.445 54.000 -0.205 0.000 0.947 33 D CB 0.821 41.512 40.800 -0.181 0.000 1.159 33 D HN 0.123 8.493 8.370 0.000 0.000 0.460 34 Y N -0.240 120.069 120.300 0.016 0.000 2.500 34 Y HA 0.465 5.015 4.550 -0.000 0.000 0.246 34 Y C 1.476 177.385 175.900 0.015 0.000 1.146 34 Y CA -0.304 57.801 58.100 0.009 0.000 1.230 34 Y CB 0.057 38.519 38.460 0.002 0.000 1.214 34 Y HN 0.212 8.492 8.280 0.000 0.000 0.526 35 R N 1.267 121.807 120.500 0.066 0.000 2.397 35 R HA 0.116 4.456 4.340 0.000 0.000 0.241 35 R C 0.178 176.506 176.300 0.046 0.000 0.914 35 R CA 0.180 56.344 56.100 0.107 0.000 1.071 35 R CB 0.083 30.436 30.300 0.089 0.000 1.116 35 R HN 0.322 8.592 8.270 0.000 0.000 0.524 36 N N 1.642 120.356 118.700 0.024 0.000 3.210 36 N HA -0.054 4.686 4.740 0.000 0.000 0.314 36 N C 1.240 176.776 175.510 0.042 0.000 1.291 36 N CA 0.155 53.224 53.050 0.031 0.000 1.202 36 N CB 0.285 38.798 38.487 0.044 0.000 1.475 36 N HN 0.008 8.388 8.380 0.000 0.000 0.554 37 V N -2.072 117.869 119.914 0.044 0.000 2.453 37 V HA -0.288 3.832 4.120 0.000 0.000 0.252 37 V C 2.104 178.215 176.094 0.028 0.000 1.068 37 V CA 1.730 64.055 62.300 0.043 0.000 1.070 37 V CB -0.707 31.139 31.823 0.039 0.000 0.664 37 V HN 0.258 8.448 8.190 0.000 0.000 0.461 38 E N 0.851 121.058 120.200 0.012 0.000 2.017 38 E HA -0.125 4.225 4.350 0.000 0.000 0.193 38 E C 2.108 178.687 176.600 -0.035 0.000 0.997 38 E CA 2.075 58.467 56.400 -0.014 0.000 0.804 38 E CB -0.644 29.044 29.700 -0.020 0.000 0.757 38 E HN 0.506 8.866 8.360 0.000 0.000 0.448 39 V N 0.908 120.800 119.914 -0.037 0.000 2.287 39 V HA -0.294 3.826 4.120 0.000 0.000 0.248 39 V C 2.445 178.605 176.094 0.110 0.000 1.053 39 V CA 1.973 64.224 62.300 -0.081 0.000 1.027 39 V CB -0.686 31.054 31.823 -0.138 0.000 0.646 39 V HN 0.293 8.483 8.190 0.000 0.000 0.447 40 L N -0.318 121.016 121.223 0.185 0.000 2.127 40 L HA -0.222 4.118 4.340 0.000 0.000 0.211 40 L C 2.554 179.576 176.870 0.254 0.000 1.089 40 L CA 1.821 56.846 54.840 0.308 0.000 0.757 40 L CB -0.756 41.375 42.059 0.121 0.000 0.899 40 L HN 0.306 8.536 8.230 0.000 0.000 0.434 41 K N 0.641 121.092 120.400 0.084 0.000 2.103 41 K HA -0.185 4.135 4.320 0.000 0.000 0.207 41 K C 2.144 178.721 176.600 -0.038 0.000 1.048 41 K CA 1.292 57.591 56.287 0.021 0.000 0.930 41 K CB 0.050 32.544 32.500 -0.010 0.000 0.716 41 K HN 0.078 8.328 8.250 0.000 0.000 0.444 42 R N -0.889 119.514 120.500 -0.161 0.000 2.357 42 R HA -0.024 4.316 4.340 0.000 0.000 0.202 42 R C 1.159 177.215 176.300 -0.406 0.000 1.047 42 R CA 0.846 56.747 56.100 -0.330 0.000 1.034 42 R CB 0.022 30.019 30.300 -0.505 0.000 0.875 42 R HN 0.212 8.482 8.270 0.000 0.000 0.473 43 F N -1.780 118.134 119.950 -0.060 0.000 2.453 43 F HA 0.080 4.607 4.527 0.000 0.000 0.284 43 F C 1.026 176.807 175.800 -0.032 0.000 1.065 43 F CA -0.000 57.974 58.000 -0.043 0.000 1.411 43 F CB 0.097 39.074 39.000 -0.039 0.000 1.131 43 F HN -0.133 8.167 8.300 0.000 0.000 0.582 44 L N 0.968 122.280 121.223 0.147 0.000 2.713 44 L HA 0.111 4.451 4.340 0.000 0.000 0.245 44 L C 1.028 177.919 176.870 0.035 0.000 1.169 44 L CA 0.030 54.913 54.840 0.072 0.000 0.962 44 L CB -1.996 40.086 42.059 0.039 0.000 1.161 44 L HN 0.321 8.551 8.230 0.000 0.000 0.427 45 S N -1.095 114.619 115.700 0.023 0.000 3.160 45 S HA -0.296 4.174 4.470 0.000 0.000 0.634 45 S C 0.484 175.083 174.600 -0.001 0.000 2.861 45 S CA 0.716 58.917 58.200 0.002 0.000 3.097 45 S CB -0.453 62.752 63.200 0.009 0.000 0.331 45 S HN 0.392 8.702 8.310 0.000 0.000 1.767 46 E N 1.852 122.051 120.200 -0.002 0.000 2.830 46 E HA 0.344 4.694 4.350 0.000 0.000 0.225 46 E C 0.844 177.448 176.600 0.006 0.000 1.109 46 E CA 0.523 56.922 56.400 -0.000 0.000 1.392 46 E CB 0.312 30.009 29.700 -0.006 0.000 1.349 46 E HN 0.779 9.139 8.360 0.000 0.000 0.433 47 T N -5.295 109.266 114.554 0.011 0.000 3.123 47 T HA 0.269 4.619 4.350 0.000 0.000 0.259 47 T C 1.330 176.043 174.700 0.022 0.000 0.871 47 T CA 0.288 62.398 62.100 0.016 0.000 0.857 47 T CB 0.926 69.802 68.868 0.015 0.000 1.267 47 T HN 0.188 8.428 8.240 0.000 0.000 0.556 48 G N 1.797 110.608 108.800 0.019 0.000 2.192 48 G HA2 -0.130 3.830 3.960 0.000 0.000 0.193 48 G HA3 -0.130 3.830 3.960 0.000 0.000 0.193 48 G C -0.186 174.717 174.900 0.006 0.000 0.999 48 G CA -0.421 44.689 45.100 0.017 0.000 0.659 48 G HN 0.517 8.807 8.290 0.000 0.000 0.503 49 K N 1.227 121.634 120.400 0.012 0.000 2.205 49 K HA 0.443 4.763 4.320 0.000 0.000 0.279 49 K C 0.756 177.365 176.600 0.014 0.000 1.027 49 K CA -0.824 55.469 56.287 0.010 0.000 0.932 49 K CB 1.296 33.805 32.500 0.016 0.000 1.032 49 K HN 0.156 8.406 8.250 0.000 0.000 0.466 50 I N 4.610 125.184 120.570 0.006 0.000 2.455 50 I HA -0.007 4.163 4.170 0.000 0.000 0.303 50 I C 0.881 177.021 176.117 0.038 0.000 1.180 50 I CA -0.173 61.138 61.300 0.018 0.000 1.469 50 I CB -1.489 36.506 38.000 -0.009 0.000 1.480 50 I HN 0.406 8.616 8.210 0.000 0.000 0.669 51 L N 7.995 129.254 121.223 0.061 0.000 2.714 51 L HA -0.102 4.238 4.340 0.000 0.000 0.301 51 L C -1.321 175.585 176.870 0.059 0.000 1.248 51 L CA -0.566 54.310 54.840 0.060 0.000 0.885 51 L CB -0.272 41.831 42.059 0.074 0.000 1.143 51 L HN 0.372 8.602 8.230 0.000 0.000 0.500 52 P HA -0.073 4.347 4.420 0.000 0.000 0.269 52 P C 0.117 177.446 177.300 0.047 0.000 1.217 52 P CA -0.171 62.951 63.100 0.036 0.000 0.783 52 P CB 0.450 32.166 31.700 0.027 0.000 0.898 53 R N 1.188 121.711 120.500 0.040 0.000 2.193 53 R HA -0.104 4.236 4.340 0.000 0.000 0.229 53 R C 1.321 177.648 176.300 0.046 0.000 1.110 53 R CA 1.180 57.307 56.100 0.046 0.000 0.988 53 R CB -0.119 30.201 30.300 0.032 0.000 0.871 53 R HN 0.271 8.540 8.270 0.000 0.000 0.458 54 R N -0.276 120.245 120.500 0.035 0.000 2.346 54 R HA 0.139 4.479 4.340 0.000 0.000 0.225 54 R C 1.019 177.337 176.300 0.030 0.000 0.987 54 R CA 0.306 56.423 56.100 0.029 0.000 1.106 54 R CB 0.227 30.540 30.300 0.021 0.000 1.090 54 R HN 0.106 8.376 8.270 0.000 0.000 0.502 55 R N -2.207 118.318 120.500 0.041 0.000 2.561 55 R HA 0.086 4.426 4.340 0.000 0.000 0.213 55 R C 1.530 177.861 176.300 0.052 0.000 0.885 55 R CA 1.298 57.419 56.100 0.035 0.000 1.002 55 R CB 0.037 30.355 30.300 0.030 0.000 1.432 55 R HN 0.337 8.607 8.270 0.000 0.000 0.651 56 T N -1.663 112.950 114.554 0.097 0.000 2.851 56 T HA 0.062 4.412 4.350 0.000 0.000 0.262 56 T C 1.218 176.004 174.700 0.143 0.000 1.043 56 T CA 1.124 63.326 62.100 0.170 0.000 1.140 56 T CB -0.146 68.886 68.868 0.273 0.000 0.872 56 T HN 0.372 8.612 8.240 0.000 0.000 0.446 57 G N 1.444 110.305 108.800 0.102 0.000 2.417 57 G HA2 0.024 3.984 3.960 0.000 0.000 0.291 57 G HA3 0.024 3.984 3.960 0.000 0.000 0.291 57 G C -0.588 174.368 174.900 0.092 0.000 1.094 57 G CA 0.014 45.162 45.100 0.080 0.000 1.146 57 G HN 0.645 8.935 8.290 0.000 0.000 0.519 58 L N -0.237 121.034 121.223 0.080 0.000 2.277 58 L HA 0.880 5.220 4.340 0.000 0.000 0.254 58 L C 0.837 177.728 176.870 0.035 0.000 1.044 58 L CA -0.584 54.295 54.840 0.066 0.000 0.842 58 L CB 1.583 43.687 42.059 0.075 0.000 1.422 58 L HN 0.377 8.607 8.230 0.000 0.000 0.422 59 S N -0.429 115.283 115.700 0.020 0.000 2.614 59 S HA 0.485 4.955 4.470 0.000 0.000 0.265 59 S C 1.236 175.838 174.600 0.003 0.000 1.303 59 S CA 0.180 58.385 58.200 0.008 0.000 1.000 59 S CB 1.224 64.424 63.200 -0.001 0.000 0.935 59 S HN 0.709 9.019 8.310 0.000 0.000 0.551 60 A N 3.177 125.998 122.820 0.001 0.000 1.940 60 A HA -0.116 4.204 4.320 0.000 0.000 0.219 60 A C 2.091 179.670 177.584 -0.008 0.000 1.176 60 A CA 1.954 53.990 52.037 -0.002 0.000 0.631 60 A CB -0.687 18.312 19.000 -0.001 0.000 0.814 60 A HN 0.914 9.064 8.150 0.000 0.000 0.446 61 K N -0.295 120.098 120.400 -0.011 0.000 2.148 61 K HA -0.149 4.171 4.320 0.000 0.000 0.204 61 K C 1.823 178.408 176.600 -0.025 0.000 1.050 61 K CA 1.518 57.794 56.287 -0.017 0.000 0.942 61 K CB -0.104 32.384 32.500 -0.019 0.000 0.724 61 K HN 0.680 8.930 8.250 0.000 0.000 0.446 62 E N 0.019 120.205 120.200 -0.024 0.000 2.051 62 E HA -0.203 4.147 4.350 0.000 0.000 0.189 62 E C 2.088 178.666 176.600 -0.036 0.000 0.979 62 E CA 0.745 57.125 56.400 -0.033 0.000 0.803 62 E CB -0.037 29.650 29.700 -0.021 0.000 0.761 62 E HN 0.198 8.558 8.360 0.000 0.000 0.451 63 Q N 1.621 121.408 119.800 -0.022 0.000 2.112 63 Q HA -0.189 4.151 4.340 0.000 0.000 0.206 63 Q C 1.989 177.964 176.000 -0.042 0.000 0.987 63 Q CA 1.698 57.484 55.803 -0.028 0.000 0.858 63 Q CB 0.007 28.741 28.738 -0.008 0.000 0.905 63 Q HN 0.110 8.380 8.270 0.000 0.000 0.420 64 R N -0.097 120.384 120.500 -0.031 0.000 2.075 64 R HA -0.078 4.262 4.340 0.000 0.000 0.230 64 R C 2.430 178.707 176.300 -0.038 0.000 1.140 64 R CA 1.794 57.876 56.100 -0.030 0.000 0.928 64 R CB -0.776 29.512 30.300 -0.021 0.000 0.834 64 R HN 0.550 8.820 8.270 0.000 0.000 0.429 65 I N 0.098 120.645 120.570 -0.038 0.000 2.800 65 I HA -0.173 3.997 4.170 0.000 0.000 0.266 65 I C 2.061 178.145 176.117 -0.055 0.000 1.249 65 I CA 0.766 62.043 61.300 -0.039 0.000 1.458 65 I CB -0.391 37.585 38.000 -0.040 0.000 1.093 65 I HN 0.100 8.310 8.210 0.000 0.000 0.466 66 L N 2.349 123.523 121.223 -0.081 0.000 2.013 66 L HA 0.143 4.483 4.340 0.000 0.000 0.204 66 L C 2.730 179.525 176.870 -0.125 0.000 1.081 66 L CA 2.176 56.932 54.840 -0.140 0.000 0.751 66 L CB -1.102 40.832 42.059 -0.209 0.000 0.901 66 L HN 0.153 8.383 8.230 0.000 0.000 0.440 67 A N -0.357 122.402 122.820 -0.101 0.000 1.948 67 A HA -0.291 4.029 4.320 0.000 0.000 0.220 67 A C 2.316 179.865 177.584 -0.057 0.000 1.177 67 A CA 2.140 54.130 52.037 -0.078 0.000 0.636 67 A CB -0.750 18.216 19.000 -0.056 0.000 0.815 67 A HN 0.528 8.678 8.150 0.000 0.000 0.449 68 K N 0.059 120.433 120.400 -0.042 0.000 2.020 68 K HA -0.181 4.139 4.320 0.000 0.000 0.212 68 K C 2.159 178.754 176.600 -0.009 0.000 1.050 68 K CA 2.706 58.980 56.287 -0.022 0.000 0.929 68 K CB -0.856 31.637 32.500 -0.013 0.000 0.714 68 K HN 0.621 8.871 8.250 0.000 0.000 0.443 69 T N -0.936 113.617 114.554 -0.002 0.000 2.904 69 T HA -0.039 4.311 4.350 0.000 0.000 0.267 69 T C 1.896 176.606 174.700 0.017 0.000 1.059 69 T CA 0.854 62.979 62.100 0.041 0.000 1.137 69 T CB -0.262 68.635 68.868 0.048 0.000 0.879 69 T HN 0.019 8.259 8.240 0.000 0.000 0.467 70 I N 2.398 122.945 120.570 -0.037 0.000 2.069 70 I HA -0.180 3.990 4.170 0.000 0.000 0.237 70 I C 2.559 178.631 176.117 -0.074 0.000 1.053 70 I CA 1.673 62.939 61.300 -0.057 0.000 1.311 70 I CB -1.039 36.910 38.000 -0.085 0.000 1.030 70 I HN 0.357 8.568 8.210 0.000 0.000 0.398 71 K N 0.140 120.486 120.400 -0.091 0.000 2.044 71 K HA -0.199 4.121 4.320 0.000 0.000 0.210 71 K C 2.195 178.744 176.600 -0.085 0.000 1.049 71 K CA 1.371 57.583 56.287 -0.126 0.000 0.927 71 K CB -0.266 32.181 32.500 -0.089 0.000 0.713 71 K HN 0.287 8.537 8.250 0.000 0.000 0.443 72 R N 0.426 120.902 120.500 -0.041 0.000 2.112 72 R HA -0.208 4.132 4.340 0.000 0.000 0.242 72 R C 2.465 178.737 176.300 -0.046 0.000 1.137 72 R CA 1.724 57.798 56.100 -0.043 0.000 0.944 72 R CB -0.577 29.712 30.300 -0.018 0.000 0.857 72 R HN 0.266 8.536 8.270 0.000 0.000 0.435 73 A N 1.287 124.106 122.820 -0.002 0.000 1.933 73 A HA -0.188 4.132 4.320 0.000 0.000 0.218 73 A C 2.053 179.635 177.584 -0.002 0.000 1.175 73 A CA 1.411 53.461 52.037 0.021 0.000 0.628 73 A CB -0.435 18.600 19.000 0.058 0.000 0.814 73 A HN 0.306 8.456 8.150 0.000 0.000 0.444 74 R N -0.389 120.074 120.500 -0.062 0.000 2.200 74 R HA -0.044 4.296 4.340 0.000 0.000 0.234 74 R C 1.709 178.073 176.300 0.107 0.000 1.127 74 R CA 1.417 57.455 56.100 -0.104 0.000 0.989 74 R CB -0.481 29.521 30.300 -0.497 0.000 0.869 74 R HN 0.591 8.861 8.270 0.000 0.000 0.459 75 I N 0.252 120.868 120.570 0.076 0.000 2.400 75 I HA -0.150 4.020 4.170 0.000 0.000 0.248 75 I C 1.358 177.516 176.117 0.068 0.000 1.109 75 I CA 0.597 61.971 61.300 0.124 0.000 1.425 75 I CB -0.050 37.982 38.000 0.054 0.000 1.094 75 I HN 0.090 8.300 8.210 0.000 0.000 0.425 76 L N 1.318 122.551 121.223 0.016 0.000 2.693 76 L HA 0.107 4.447 4.340 0.000 0.000 0.242 76 L C 1.670 178.561 176.870 0.035 0.000 1.157 76 L CA 1.127 55.968 54.840 0.002 0.000 0.929 76 L CB -1.600 40.436 42.059 -0.039 0.000 1.103 76 L HN 0.546 8.776 8.230 0.000 0.000 0.430 77 G N -0.715 108.125 108.800 0.068 0.000 2.245 77 G HA2 -0.357 3.603 3.960 0.000 0.000 0.264 77 G HA3 -0.357 3.603 3.960 0.000 0.000 0.264 77 G C 1.201 176.141 174.900 0.067 0.000 0.985 77 G CA 0.730 45.876 45.100 0.076 0.000 0.625 77 G HN 0.376 8.666 8.290 0.000 0.000 0.536 78 L N 0.022 121.278 121.223 0.055 0.000 1.910 78 L HA 0.133 4.473 4.340 0.000 0.000 0.221 78 L C 1.968 178.865 176.870 0.044 0.000 1.084 78 L CA 1.126 55.996 54.840 0.050 0.000 0.779 78 L CB -0.739 41.355 42.059 0.058 0.000 0.888 78 L HN 0.215 8.445 8.230 0.000 0.000 0.432 79 L N 0.409 121.648 121.223 0.028 0.000 2.456 79 L HA 0.117 4.457 4.340 0.000 0.000 0.272 79 L C -2.012 174.862 176.870 0.006 0.000 1.189 79 L CA -1.739 53.104 54.840 0.005 0.000 0.846 79 L CB 0.050 42.093 42.059 -0.028 0.000 1.111 79 L HN -0.015 8.215 8.230 0.000 0.000 0.475 80 P HA 0.089 4.509 4.420 0.000 0.000 0.274 80 P C -0.121 177.197 177.300 0.031 0.000 1.260 80 P CA -0.099 63.044 63.100 0.072 0.000 0.793 80 P CB 0.569 32.304 31.700 0.058 0.000 1.048 81 F N -1.687 118.270 119.950 0.011 0.000 2.514 81 F HA 0.206 4.733 4.527 -0.000 0.000 0.281 81 F C 0.626 176.432 175.800 0.010 0.000 1.060 81 F CA 1.014 59.020 58.000 0.010 0.000 1.397 81 F CB 0.517 39.521 39.000 0.006 0.000 1.129 81 F HN 0.125 8.425 8.300 0.000 0.000 0.620 82 T N 0.229 114.901 114.554 0.198 0.000 3.159 82 T HA 0.288 4.638 4.350 0.000 0.000 0.343 82 T C -1.396 173.350 174.700 0.078 0.000 1.364 82 T CA -0.928 61.239 62.100 0.112 0.000 1.102 82 T CB 2.291 71.224 68.868 0.108 0.000 1.263 82 T HN 0.161 8.401 8.240 0.000 0.000 0.477 83 E N 1.774 122.005 120.200 0.052 0.000 2.256 83 E HA 0.556 4.906 4.350 0.000 0.000 0.267 83 E C -0.864 175.753 176.600 0.029 0.000 0.892 83 E CA -1.276 55.147 56.400 0.038 0.000 0.775 83 E CB 1.324 31.042 29.700 0.031 0.000 1.207 83 E HN 0.154 8.514 8.360 0.000 0.000 0.420 84 K N 2.198 122.612 120.400 0.023 0.000 2.447 84 K HA 0.052 4.372 4.320 0.000 0.000 0.281 84 K C 0.082 176.690 176.600 0.014 0.000 1.031 84 K CA -0.480 55.818 56.287 0.017 0.000 1.019 84 K CB 0.362 32.870 32.500 0.014 0.000 0.918 84 K HN 0.494 8.743 8.250 0.000 0.000 0.476 85 L N 5.250 126.481 121.223 0.013 0.000 2.654 85 L HA -0.081 4.259 4.340 0.000 0.000 0.271 85 L C 0.431 177.306 176.870 0.008 0.000 1.169 85 L CA 0.190 55.036 54.840 0.010 0.000 0.947 85 L CB -0.160 41.905 42.059 0.010 0.000 1.232 85 L HN 0.456 8.686 8.230 0.000 0.000 0.486 86 V N 3.723 123.640 119.914 0.006 0.000 3.843 86 V HA 0.190 4.310 4.120 0.000 0.000 0.289 86 V C 1.098 177.194 176.094 0.003 0.000 1.065 86 V CA -0.811 61.492 62.300 0.005 0.000 1.079 86 V CB -0.123 31.702 31.823 0.003 0.000 1.192 86 V HN 0.956 9.146 8.190 0.000 0.000 0.464 87 R N 1.899 122.400 120.500 0.002 0.000 2.486 87 R HA -0.061 4.279 4.340 0.000 0.000 0.304 87 R C 0.442 176.743 176.300 0.002 0.000 0.913 87 R CA 0.694 56.795 56.100 0.002 0.000 1.124 87 R CB -0.254 30.047 30.300 0.001 0.000 0.891 87 R HN 1.051 9.321 8.270 0.000 0.000 0.410 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 8.250 8.250 0.000 0.000 0.543