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 3nzl_1_A DATA FIRST_RESID 7 DATA SEQUENCE HHSHXLPPEQ WSHTTVRNAL KDLLKDXNQS SLAKECPLSQ SXISSIVNST DATA SEQUENCE YYANVSAAKC QEFGRWYKHF KKT 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 7 H HA 0.000 4.403 4.556 -0.254 0.000 0.000 7 H C 0.000 175.139 175.328 -0.315 0.000 0.000 7 H CA 0.000 55.812 56.048 -0.393 0.000 0.000 7 H CB 0.000 29.355 29.762 -0.678 0.000 0.000 8 H N 4.514 123.317 119.070 -0.444 0.000 2.457 8 H HA -0.225 4.259 4.556 -0.121 0.000 0.297 8 H C 0.235 175.578 175.328 0.026 0.000 1.092 8 H CA 1.652 57.577 56.048 -0.206 0.000 1.309 8 H CB -0.241 29.336 29.762 -0.309 0.000 1.382 8 H HN 0.393 8.215 8.280 -0.764 0.000 0.535 9 S N -1.668 113.863 115.700 -0.280 0.000 2.481 9 S HA -0.213 4.318 4.470 0.103 0.000 0.231 9 S C 0.783 175.543 174.600 0.266 0.000 0.996 9 S CA 1.261 59.495 58.200 0.055 0.000 0.942 9 S CB 0.697 63.931 63.200 0.056 0.000 0.768 9 S HN -0.483 7.627 8.310 -0.287 0.028 0.520 13 P HA 0.388 4.971 4.420 0.273 0.000 0.274 13 P C -1.592 175.942 177.300 0.390 0.000 1.246 13 P CA -1.162 62.110 63.100 0.287 0.000 0.795 13 P CB -0.141 31.665 31.700 0.178 0.000 1.006 14 P HA -0.232 4.284 4.420 0.161 0.000 0.216 14 P C 1.208 178.687 177.300 0.299 0.000 1.150 14 P CA 2.649 65.882 63.100 0.222 0.000 0.837 14 P CB -0.107 31.643 31.700 0.084 0.000 0.786 15 E N -3.928 116.401 120.200 0.216 0.000 2.409 15 E HA -0.255 4.191 4.350 0.161 0.000 0.198 15 E C 0.742 177.451 176.600 0.182 0.000 1.024 15 E CA 2.153 58.656 56.400 0.171 0.000 0.861 15 E CB -1.886 27.882 29.700 0.114 0.000 0.788 15 E HN 0.531 9.002 8.360 0.185 0.000 0.521 16 Q N -3.070 116.866 119.800 0.228 0.000 2.360 16 Q HA 0.004 4.394 4.340 0.084 0.000 0.202 16 Q C -0.563 175.491 176.000 0.090 0.000 0.915 16 Q CA -0.448 55.430 55.803 0.125 0.000 0.943 16 Q CB 0.481 29.254 28.738 0.058 0.000 1.064 16 Q HN -0.500 7.901 8.270 0.293 0.045 0.511 17 W N 0.813 122.148 121.300 0.059 0.000 2.304 17 W HA -0.167 4.517 4.660 0.039 0.000 0.313 17 W C -0.275 176.264 176.519 0.033 0.000 1.323 17 W CA 1.203 58.582 57.345 0.057 0.000 1.223 17 W CB -0.192 29.337 29.460 0.114 0.000 1.237 17 W HN -0.620 7.872 8.180 0.589 0.041 0.535 18 S N 1.866 117.615 115.700 0.082 0.000 2.766 18 S HA 0.410 4.946 4.470 0.110 0.000 0.307 18 S C 0.644 175.266 174.600 0.037 0.000 1.121 18 S CA -2.341 55.881 58.200 0.036 0.000 0.980 18 S CB 3.592 66.719 63.200 -0.121 0.000 1.159 18 S HN 0.034 8.312 8.310 -0.054 0.000 0.546 19 H N -0.275 118.831 119.070 0.059 0.000 2.421 19 H HA -0.147 4.434 4.556 0.041 0.000 0.298 19 H C 1.572 176.908 175.328 0.013 0.000 1.087 19 H CA 2.634 58.709 56.048 0.045 0.000 1.330 19 H CB -0.725 29.083 29.762 0.076 0.000 1.388 19 H HN 0.598 8.974 8.280 0.160 0.000 0.526 20 T N 3.217 117.428 114.554 -0.573 0.000 2.777 20 T HA -0.317 3.901 4.350 -0.220 0.000 0.266 20 T C 1.456 176.031 174.700 -0.209 0.000 1.040 20 T CA 4.559 66.453 62.100 -0.342 0.000 1.141 20 T CB -0.257 68.379 68.868 -0.386 0.000 0.868 20 T HN -0.595 7.100 8.240 -0.884 0.014 0.444 21 T N 4.836 119.243 114.554 -0.244 0.000 2.720 21 T HA -0.433 3.683 4.350 -0.389 0.000 0.268 21 T C 1.847 176.473 174.700 -0.124 0.000 1.037 21 T CA 4.837 66.726 62.100 -0.351 0.000 1.144 21 T CB -0.292 68.153 68.868 -0.704 0.000 0.864 21 T HN -0.726 7.362 8.240 -0.254 0.000 0.444 22 V N 1.999 121.955 119.914 0.069 0.000 2.295 22 V HA -0.576 3.576 4.120 0.054 0.000 0.246 22 V C 1.351 177.357 176.094 -0.145 0.000 1.049 22 V CA 4.735 67.004 62.300 -0.052 0.000 1.024 22 V CB -0.247 31.446 31.823 -0.216 0.000 0.648 22 V HN -0.366 7.868 8.190 0.073 0.000 0.447 23 R N -1.439 119.016 120.500 -0.075 0.000 2.115 23 R HA -0.358 3.946 4.340 -0.060 0.000 0.230 23 R C 2.155 178.446 176.300 -0.014 0.000 1.111 23 R CA 3.415 59.491 56.100 -0.040 0.000 0.976 23 R CB -0.759 29.547 30.300 0.011 0.000 0.870 23 R HN -0.132 8.108 8.270 -0.050 0.000 0.445 24 N N 0.601 119.282 118.700 -0.030 0.000 2.142 24 N HA -0.231 4.510 4.740 0.002 0.000 0.186 24 N C 2.080 177.610 175.510 0.033 0.000 1.023 24 N CA 2.650 55.692 53.050 -0.015 0.000 0.852 24 N CB -0.631 37.819 38.487 -0.062 0.000 0.998 24 N HN -0.312 8.033 8.380 -0.059 0.000 0.424 25 A N 0.745 123.589 122.820 0.039 0.000 1.877 25 A HA -0.231 4.163 4.320 0.123 0.000 0.216 25 A C 1.664 179.396 177.584 0.247 0.000 1.186 25 A CA 2.893 55.000 52.037 0.116 0.000 0.620 25 A CB -0.414 18.615 19.000 0.049 0.000 0.822 25 A HN -0.345 7.811 8.150 0.010 0.000 0.443 26 L N -2.051 119.284 121.223 0.186 0.000 2.042 26 L HA -0.427 4.096 4.340 0.305 0.000 0.210 26 L C 1.815 178.777 176.870 0.152 0.000 1.076 26 L CA 3.318 58.271 54.840 0.187 0.000 0.749 26 L CB -0.040 42.042 42.059 0.040 0.000 0.893 26 L HN -0.036 8.250 8.230 0.094 0.000 0.432 27 K N -2.392 118.071 120.400 0.105 0.000 2.148 27 K HA -0.386 3.984 4.320 0.082 0.000 0.204 27 K C 2.373 179.041 176.600 0.115 0.000 1.050 27 K CA 3.509 59.850 56.287 0.090 0.000 0.942 27 K CB -0.383 32.151 32.500 0.058 0.000 0.724 27 K HN -0.519 7.782 8.250 0.085 0.000 0.446 28 D N -0.215 120.272 120.400 0.145 0.000 2.144 28 D HA -0.189 4.529 4.640 0.130 0.000 0.200 28 D C 2.713 179.133 176.300 0.199 0.000 0.978 28 D CA 2.764 56.863 54.000 0.164 0.000 0.833 28 D CB 0.129 41.042 40.800 0.188 0.000 0.961 28 D HN -0.812 7.649 8.370 0.150 0.000 0.470 29 L N -0.399 120.982 121.223 0.262 0.000 2.083 29 L HA -0.376 4.139 4.340 0.292 0.000 0.209 29 L C 1.986 178.972 176.870 0.193 0.000 1.083 29 L CA 3.073 58.080 54.840 0.279 0.000 0.752 29 L CB 0.057 42.335 42.059 0.364 0.000 0.899 29 L HN -0.277 8.127 8.230 0.291 0.000 0.433 30 L N -4.707 116.609 121.223 0.155 0.000 2.551 30 L HA -0.216 4.189 4.340 0.108 0.000 0.228 30 L C 0.964 177.890 176.870 0.092 0.000 1.153 30 L CA 1.180 56.086 54.840 0.110 0.000 0.851 30 L CB -0.906 41.205 42.059 0.086 0.000 0.959 30 L HN -0.359 7.965 8.230 0.157 0.000 0.451 31 K N -2.055 118.405 120.400 0.099 0.000 2.211 31 K HA -0.191 4.169 4.320 0.068 0.000 0.203 31 K C 0.092 176.740 176.600 0.079 0.000 1.050 31 K CA 1.545 57.881 56.287 0.081 0.000 0.945 31 K CB 0.154 32.703 32.500 0.080 0.000 0.732 31 K HN -0.826 7.453 8.250 0.114 0.039 0.451 35 Q N -0.765 119.049 119.800 0.022 0.000 2.124 35 Q HA -0.347 4.002 4.340 0.014 0.000 0.202 35 Q C 1.742 177.740 176.000 -0.003 0.000 0.977 35 Q CA 3.118 58.927 55.803 0.011 0.000 0.850 35 Q CB -0.102 28.639 28.738 0.006 0.000 0.901 35 Q HN 0.416 8.699 8.270 0.022 0.000 0.429 36 S N -0.478 115.222 115.700 0.000 0.000 2.356 36 S HA -0.250 4.212 4.470 -0.014 0.000 0.223 36 S C 2.267 176.860 174.600 -0.011 0.000 1.032 36 S CA 2.820 61.016 58.200 -0.007 0.000 1.005 36 S CB -0.700 62.499 63.200 -0.001 0.000 0.867 36 S HN -0.477 7.909 8.310 0.006 -0.073 0.449 37 S N 2.440 118.142 115.700 0.005 0.000 2.368 37 S HA -0.242 4.234 4.470 0.009 0.000 0.225 37 S C 2.177 176.767 174.600 -0.016 0.000 1.030 37 S CA 3.320 61.527 58.200 0.011 0.000 0.999 37 S CB -0.329 62.895 63.200 0.041 0.000 0.844 37 S HN -0.079 8.593 8.310 0.013 -0.355 0.459 38 L N 1.310 122.521 121.223 -0.020 0.000 2.046 38 L HA -0.302 3.983 4.340 -0.091 0.000 0.208 38 L C 1.004 177.782 176.870 -0.154 0.000 1.077 38 L CA 2.787 57.584 54.840 -0.073 0.000 0.747 38 L CB -0.574 41.475 42.059 -0.015 0.000 0.896 38 L HN -0.319 7.911 8.230 -0.000 0.000 0.432 39 A N -2.787 119.972 122.820 -0.103 0.000 1.933 39 A HA -0.147 4.085 4.320 -0.148 0.000 0.218 39 A C 1.511 179.012 177.584 -0.138 0.000 1.175 39 A CA 2.492 54.456 52.037 -0.121 0.000 0.628 39 A CB -0.426 18.530 19.000 -0.073 0.000 0.814 39 A HN -0.349 7.761 8.150 -0.067 0.000 0.444 40 K N -3.124 117.216 120.400 -0.100 0.000 2.097 40 K HA -0.169 4.106 4.320 -0.075 0.000 0.205 40 K C 1.838 178.367 176.600 -0.117 0.000 1.050 40 K CA 1.613 57.852 56.287 -0.080 0.000 0.938 40 K CB -0.316 32.165 32.500 -0.032 0.000 0.718 40 K HN -0.689 7.429 8.250 -0.076 0.086 0.442 41 E N -2.698 117.399 120.200 -0.173 0.000 2.086 41 E HA -0.075 4.241 4.350 -0.056 0.000 0.190 41 E C 0.376 176.600 176.600 -0.626 0.000 0.975 41 E CA 1.382 57.653 56.400 -0.215 0.000 0.813 41 E CB 0.911 30.514 29.700 -0.162 0.000 0.768 41 E HN -0.409 7.751 8.360 -0.174 0.095 0.457 42 C N -2.770 115.984 119.300 -0.909 0.000 2.668 42 C HA 0.445 3.515 4.460 -2.316 0.000 0.355 42 C C -1.776 172.794 174.990 -0.699 0.000 1.277 42 C CA -3.793 54.305 59.018 -1.533 0.000 1.787 42 C CB 2.075 28.691 27.740 -1.873 0.000 2.233 42 C HN -0.425 7.418 8.230 -0.645 0.000 0.495 43 P HA 0.123 4.422 4.420 -0.201 0.000 0.249 43 P C -1.617 175.628 177.300 -0.092 0.000 1.229 43 P CA 0.345 63.325 63.100 -0.200 0.000 0.788 43 P CB -0.361 31.284 31.700 -0.091 0.000 1.072 44 L N -1.095 120.082 121.223 -0.075 0.000 2.371 44 L HA 0.200 4.525 4.340 -0.025 0.000 0.272 44 L C -0.082 176.745 176.870 -0.072 0.000 1.124 44 L CA -0.602 54.212 54.840 -0.042 0.000 0.816 44 L CB 0.421 42.464 42.059 -0.027 0.000 1.129 44 L HN -0.843 7.270 8.230 -0.109 0.051 0.448 45 S N 2.667 118.335 115.700 -0.053 0.000 2.614 45 S HA 0.046 4.482 4.470 -0.057 0.000 0.265 45 S C 1.249 175.821 174.600 -0.047 0.000 1.303 45 S CA -0.689 57.481 58.200 -0.050 0.000 1.000 45 S CB 1.322 64.499 63.200 -0.038 0.000 0.935 45 S HN 0.161 8.445 8.310 -0.043 0.000 0.551 46 Q N 0.542 120.317 119.800 -0.042 0.000 2.096 46 Q HA -0.344 3.974 4.340 -0.035 0.000 0.204 46 Q C 1.382 177.365 176.000 -0.028 0.000 0.982 46 Q CA 2.695 58.478 55.803 -0.034 0.000 0.850 46 Q CB -0.353 28.369 28.738 -0.028 0.000 0.901 46 Q HN 0.661 8.907 8.270 -0.041 0.000 0.422 50 S N 2.163 117.852 115.700 -0.018 0.000 2.368 50 S HA -0.256 4.208 4.470 -0.009 0.000 0.225 50 S C 1.826 176.419 174.600 -0.013 0.000 1.030 50 S CA 2.776 60.968 58.200 -0.013 0.000 0.999 50 S CB 0.300 63.492 63.200 -0.013 0.000 0.844 50 S HN 0.009 8.307 8.310 -0.021 0.000 0.459 51 S N 1.646 117.336 115.700 -0.018 0.000 2.368 51 S HA -0.249 4.213 4.470 -0.013 0.000 0.225 51 S C 2.247 176.838 174.600 -0.014 0.000 1.030 51 S CA 2.914 61.103 58.200 -0.018 0.000 0.999 51 S CB -0.810 62.373 63.200 -0.029 0.000 0.844 51 S HN -0.344 7.953 8.310 -0.022 0.000 0.459 52 I N 1.062 121.622 120.570 -0.016 0.000 2.226 52 I HA -0.488 3.682 4.170 -0.000 0.000 0.245 52 I C 1.968 178.084 176.117 -0.000 0.000 1.100 52 I CA 3.385 64.680 61.300 -0.008 0.000 1.374 52 I CB 0.008 37.996 38.000 -0.021 0.000 1.057 52 I HN -0.213 7.984 8.210 -0.022 0.000 0.413 53 V N -0.960 118.953 119.914 -0.002 0.000 2.343 53 V HA -0.458 3.666 4.120 0.008 0.000 0.247 53 V C 1.222 177.316 176.094 -0.000 0.000 1.051 53 V CA 3.461 65.763 62.300 0.003 0.000 1.036 53 V CB -0.157 31.669 31.823 0.005 0.000 0.654 53 V HN -0.289 7.898 8.190 -0.005 0.000 0.451 54 N N -2.892 115.806 118.700 -0.004 0.000 2.414 54 N HA 0.034 4.769 4.740 -0.008 0.000 0.177 54 N C -0.019 175.484 175.510 -0.012 0.000 1.062 54 N CA 0.749 53.795 53.050 -0.007 0.000 0.890 54 N CB 1.635 40.119 38.487 -0.005 0.000 1.070 54 N HN -0.504 7.874 8.380 -0.004 0.000 0.454 55 S N 0.967 116.664 115.700 -0.005 0.000 2.572 55 S HA 0.050 4.526 4.470 0.009 0.000 0.279 55 S C 1.015 175.586 174.600 -0.050 0.000 1.341 55 S CA -0.010 58.191 58.200 0.001 0.000 1.043 55 S CB 0.602 63.823 63.200 0.035 0.000 0.887 55 S HN -0.230 8.078 8.310 -0.002 0.000 0.516 56 T N 0.364 114.829 114.554 -0.149 0.000 3.129 56 T HA 0.103 4.340 4.350 -0.188 0.000 0.251 56 T C -0.169 174.284 174.700 -0.411 0.000 1.117 56 T CA 0.298 62.215 62.100 -0.304 0.000 1.034 56 T CB 0.172 68.778 68.868 -0.436 0.000 0.968 56 T HN 0.128 8.280 8.240 -0.147 0.000 0.526 57 Y N 0.616 120.892 120.300 -0.041 0.000 2.567 57 Y HA 0.095 4.647 4.550 0.004 0.000 0.333 57 Y C -0.510 175.347 175.900 -0.072 0.000 1.106 57 Y CA -2.010 56.054 58.100 -0.060 0.000 1.157 57 Y CB 1.627 39.991 38.460 -0.161 0.000 1.277 57 Y HN -0.545 7.682 8.280 0.009 0.058 0.490 58 Y N -1.976 118.410 120.300 0.143 0.000 2.511 58 Y HA -0.139 4.449 4.550 0.064 0.000 0.347 58 Y C -1.186 174.696 175.900 -0.030 0.000 1.257 58 Y CA -0.505 57.617 58.100 0.035 0.000 1.469 58 Y CB 0.235 38.677 38.460 -0.030 0.000 1.353 58 Y HN -0.071 8.419 8.280 0.350 0.000 0.617 59 A N 1.727 124.572 122.820 0.042 0.000 2.328 59 A HA 0.073 4.318 4.320 -0.125 0.000 0.284 59 A C -0.878 176.661 177.584 -0.074 0.000 1.160 59 A CA -0.683 51.324 52.037 -0.051 0.000 0.818 59 A CB 0.797 19.831 19.000 0.058 0.000 1.087 59 A HN 0.303 8.570 8.150 0.195 0.000 0.504 60 N N 1.934 120.562 118.700 -0.119 0.000 2.437 60 N HA 0.047 4.797 4.740 0.016 0.000 0.243 60 N C -1.394 174.115 175.510 -0.002 0.000 1.041 60 N CA 0.232 53.258 53.050 -0.040 0.000 0.940 60 N CB 0.210 38.654 38.487 -0.072 0.000 1.133 60 N HN 0.273 8.556 8.380 -0.162 0.000 0.506 61 V N 6.591 126.532 119.914 0.045 0.000 2.525 61 V HA 0.225 4.365 4.120 0.034 0.000 0.299 61 V C -0.212 175.929 176.094 0.078 0.000 1.034 61 V CA -1.068 61.267 62.300 0.059 0.000 0.863 61 V CB 2.438 34.312 31.823 0.086 0.000 0.999 61 V HN 0.063 8.291 8.190 0.063 0.000 0.423 62 S N 7.587 123.322 115.700 0.058 0.000 2.576 62 S HA -0.002 4.504 4.470 0.061 0.000 0.272 62 S C 0.875 175.525 174.600 0.083 0.000 1.352 62 S CA -0.611 57.626 58.200 0.062 0.000 1.021 62 S CB 1.665 64.891 63.200 0.044 0.000 0.887 62 S HN 0.066 8.403 8.310 0.044 0.000 0.542 63 A N 3.167 126.036 122.820 0.082 0.000 1.908 63 A HA -0.287 4.102 4.320 0.115 0.000 0.218 63 A C 2.047 179.686 177.584 0.092 0.000 1.181 63 A CA 3.001 55.094 52.037 0.094 0.000 0.627 63 A CB -0.967 18.080 19.000 0.079 0.000 0.818 63 A HN 0.617 8.810 8.150 0.072 0.000 0.445 64 A N -2.150 120.712 122.820 0.069 0.000 1.908 64 A HA -0.220 4.137 4.320 0.061 0.000 0.218 64 A C 2.191 179.816 177.584 0.069 0.000 1.181 64 A CA 3.089 55.162 52.037 0.061 0.000 0.627 64 A CB -0.825 18.201 19.000 0.043 0.000 0.818 64 A HN 0.206 8.392 8.150 0.060 0.000 0.445 65 K N -0.568 119.875 120.400 0.071 0.000 2.103 65 K HA -0.102 4.261 4.320 0.071 0.000 0.204 65 K C 2.062 178.736 176.600 0.123 0.000 1.052 65 K CA 1.863 58.197 56.287 0.079 0.000 0.945 65 K CB -0.475 32.060 32.500 0.058 0.000 0.722 65 K HN -0.537 7.752 8.250 0.066 0.000 0.443 66 C N -0.589 118.795 119.300 0.140 0.000 2.413 66 C HA -0.416 4.178 4.460 0.224 0.000 0.276 66 C C 2.022 177.132 174.990 0.199 0.000 1.236 66 C CA 5.299 64.444 59.018 0.212 0.000 1.735 66 C CB -0.833 27.051 27.740 0.241 0.000 2.031 66 C HN 0.057 8.364 8.230 0.127 0.000 0.474 67 Q N -0.474 119.411 119.800 0.143 0.000 2.079 67 Q HA -0.309 4.236 4.340 0.089 -0.152 0.200 67 Q C 2.595 178.602 176.000 0.011 0.000 0.974 67 Q CA 3.093 58.946 55.803 0.083 0.000 0.840 67 Q CB -0.204 28.587 28.738 0.089 0.000 0.898 67 Q HN -0.204 8.147 8.270 0.136 0.000 0.430 68 E N 0.479 120.707 120.200 0.048 0.000 2.058 68 E HA -0.339 4.022 4.350 0.018 0.000 0.194 68 E C 2.140 178.763 176.600 0.039 0.000 0.997 68 E CA 2.994 59.416 56.400 0.037 0.000 0.801 68 E CB -0.068 29.661 29.700 0.048 0.000 0.746 68 E HN -0.412 7.989 8.360 0.069 0.000 0.450 69 F N -0.175 119.731 119.950 -0.074 0.000 2.102 69 F HA -0.337 4.218 4.527 0.045 0.000 0.298 69 F C 1.707 177.316 175.800 -0.318 0.000 1.105 69 F CA 3.371 61.326 58.000 -0.075 0.000 1.239 69 F CB 0.152 39.113 39.000 -0.065 0.000 0.991 69 F HN 0.095 8.525 8.300 0.216 0.000 0.474 70 G N -2.174 106.231 108.800 -0.658 0.000 2.422 70 G HA2 -0.442 2.006 3.960 -2.520 0.000 0.218 70 G HA3 -0.442 2.164 3.960 -2.257 0.000 0.218 70 G C 0.746 175.260 174.900 -0.644 0.000 1.146 70 G CA 1.809 45.923 45.100 -1.644 0.000 0.769 70 G HN 0.118 8.157 8.290 -0.418 0.000 0.547 71 R N 2.630 122.951 120.500 -0.299 0.000 2.073 71 R HA -0.313 3.980 4.340 -0.078 0.000 0.234 71 R C 1.531 177.777 176.300 -0.089 0.000 1.134 71 R CA 3.589 59.621 56.100 -0.114 0.000 0.952 71 R CB 0.013 30.285 30.300 -0.046 0.000 0.850 71 R HN -0.179 7.940 8.270 -0.253 0.000 0.433 72 W N 0.085 121.237 121.300 -0.247 0.000 2.355 72 W HA -0.408 4.185 4.660 -0.111 0.000 0.309 72 W C 1.491 177.913 176.519 -0.161 0.000 1.206 72 W CA 3.957 61.176 57.345 -0.211 0.000 1.284 72 W CB -0.145 29.120 29.460 -0.324 0.000 1.145 72 W HN -0.359 7.834 8.180 0.023 0.000 0.502 73 Y N -0.281 119.535 120.300 -0.808 0.000 2.145 73 Y HA -0.639 2.895 4.550 -1.692 0.000 0.286 73 Y C 1.468 177.068 175.900 -0.499 0.000 1.145 73 Y CA 4.375 61.885 58.100 -0.983 0.000 1.148 73 Y CB 0.282 38.375 38.460 -0.612 0.000 0.981 73 Y HN 0.125 8.181 8.280 -0.373 0.000 0.507 74 K N -1.168 119.134 120.400 -0.162 0.000 2.057 74 K HA -0.489 3.796 4.320 -0.058 0.000 0.207 74 K C 1.945 178.421 176.600 -0.206 0.000 1.049 74 K CA 3.613 59.856 56.287 -0.073 0.000 0.931 74 K CB -0.164 32.405 32.500 0.114 0.000 0.714 74 K HN -0.469 7.723 8.250 -0.096 0.000 0.440 75 H N 0.259 119.145 119.070 -0.307 0.000 2.389 75 H HA -0.254 4.142 4.556 -0.266 0.000 0.299 75 H C 1.991 177.083 175.328 -0.394 0.000 1.081 75 H CA 3.714 59.582 56.048 -0.300 0.000 1.345 75 H CB 0.215 29.853 29.762 -0.207 0.000 1.393 75 H HN -0.650 7.565 8.280 -0.108 0.000 0.520 76 F N 0.043 119.552 119.950 -0.736 0.000 2.134 76 F HA -0.395 3.783 4.527 -0.583 0.000 0.299 76 F C 1.066 176.475 175.800 -0.652 0.000 1.097 76 F CA 3.215 60.746 58.000 -0.782 0.000 1.264 76 F CB 0.125 38.337 39.000 -1.313 0.000 1.001 76 F HN 0.004 7.956 8.300 -0.580 0.000 0.479 77 K N -3.947 116.058 120.400 -0.658 0.000 2.148 77 K HA -0.218 3.715 4.320 -0.646 0.000 0.204 77 K C 1.600 177.840 176.600 -0.601 0.000 1.050 77 K CA 1.542 57.466 56.287 -0.604 0.000 0.942 77 K CB -0.181 32.035 32.500 -0.473 0.000 0.724 77 K HN -0.312 7.564 8.250 -0.623 0.000 0.446 78 K N -1.852 118.107 120.400 -0.736 0.000 2.097 78 K HA -0.174 3.412 4.320 -1.223 0.000 0.205 78 K C 0.271 176.456 176.600 -0.692 0.000 1.050 78 K CA 1.622 57.305 56.287 -1.008 0.000 0.938 78 K CB 1.026 32.835 32.500 -1.153 0.000 0.718 78 K HN -0.507 7.248 8.250 -0.688 0.083 0.442 79 T N 0.000 114.141 114.554 -0.689 0.000 3.816 79 T HA 0.000 3.997 4.350 -0.588 0.000 0.228 79 T CA 0.000 61.763 62.100 -0.561 0.000 1.349 79 T CB 0.000 68.604 68.868 -0.441 0.000 0.612 79 T HN 0.000 7.765 8.240 -0.752 0.024 0.658