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 2juw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAIQSKYSNT QVESLIAEIL VVLEKHKAPT DLSLMALGNC VTHLLERKVP DATA SEQUENCE SESRQAVAEQ FAKALAQSVK SNLEHHHHHH 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 1 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 A N 4.404 127.222 122.820 -0.003 0.000 3.127 2 A HA 0.416 4.733 4.320 -0.005 0.000 0.319 2 A C -1.435 176.147 177.584 -0.004 0.000 1.104 2 A CA -0.057 51.977 52.037 -0.004 0.000 0.802 2 A CB 0.443 19.441 19.000 -0.004 0.000 1.193 2 A HN 0.225 8.374 8.150 -0.002 0.000 0.479 3 I N 0.473 121.040 120.570 -0.005 0.000 2.619 3 I HA 0.188 4.356 4.170 -0.004 0.000 0.292 3 I C -1.292 174.820 176.117 -0.008 0.000 1.100 3 I CA -0.042 61.255 61.300 -0.005 0.000 1.043 3 I CB 2.410 40.409 38.000 -0.002 0.000 1.239 3 I HN -0.251 7.956 8.210 -0.005 0.000 0.420 4 Q N 6.355 126.149 119.800 -0.010 0.000 2.309 4 Q HA 0.224 4.552 4.340 -0.019 0.000 0.270 4 Q C -0.689 175.300 176.000 -0.018 0.000 1.023 4 Q CA -0.254 55.538 55.803 -0.018 0.000 0.758 4 Q CB 1.294 30.018 28.738 -0.024 0.000 1.247 4 Q HN 0.203 8.468 8.270 -0.007 0.000 0.455 5 S N 5.208 120.896 115.700 -0.021 0.000 2.439 5 S HA 0.126 4.597 4.470 0.001 0.000 0.282 5 S C -0.008 174.559 174.600 -0.054 0.000 1.170 5 S CA 0.056 58.248 58.200 -0.015 0.000 1.054 5 S CB 0.850 64.049 63.200 -0.001 0.000 0.956 5 S HN 0.338 8.634 8.310 -0.022 0.000 0.490 6 K N 6.218 126.589 120.400 -0.048 0.000 2.057 6 K HA -0.115 4.082 4.320 -0.204 0.000 0.206 6 K C -0.515 175.859 176.600 -0.376 0.000 1.050 6 K CA 1.346 57.538 56.287 -0.158 0.000 0.935 6 K CB 0.389 32.875 32.500 -0.024 0.000 0.715 6 K HN 0.470 8.720 8.250 0.000 0.000 0.439 7 Y N -5.388 114.916 120.300 0.008 0.000 2.689 7 Y HA 0.091 4.646 4.550 0.008 0.000 0.333 7 Y C -1.571 174.333 175.900 0.008 0.000 1.190 7 Y CA -1.310 56.795 58.100 0.009 0.000 1.063 7 Y CB 2.839 41.306 38.460 0.011 0.000 1.294 7 Y HN -0.703 7.645 8.280 0.114 0.000 0.466 8 S N 1.398 117.222 115.700 0.207 0.000 2.489 8 S HA 0.157 4.677 4.470 0.083 0.000 0.277 8 S C 0.572 175.227 174.600 0.093 0.000 1.230 8 S CA -1.034 57.232 58.200 0.111 0.000 1.053 8 S CB 0.497 63.747 63.200 0.084 0.000 0.955 8 S HN 0.194 8.669 8.310 0.274 0.000 0.488 9 N N 9.123 127.862 118.700 0.065 0.000 2.069 9 N HA -0.332 4.438 4.740 0.050 0.000 0.191 9 N C 2.046 177.575 175.510 0.031 0.000 1.031 9 N CA 3.445 56.522 53.050 0.045 0.000 0.852 9 N CB -0.215 38.292 38.487 0.034 0.000 1.018 9 N HN 0.790 9.205 8.380 0.059 0.000 0.423 10 T N 1.996 116.568 114.554 0.029 0.000 2.867 10 T HA -0.301 4.058 4.350 0.016 0.000 0.268 10 T C 1.128 175.840 174.700 0.020 0.000 1.057 10 T CA 3.608 65.721 62.100 0.021 0.000 1.136 10 T CB -0.296 68.584 68.868 0.020 0.000 0.874 10 T HN 0.145 8.405 8.240 0.032 0.000 0.466 11 Q N 2.124 121.943 119.800 0.031 0.000 1.993 11 Q HA -0.271 4.083 4.340 0.024 0.000 0.202 11 Q C 1.955 177.958 176.000 0.005 0.000 0.984 11 Q CA 2.966 58.786 55.803 0.029 0.000 0.837 11 Q CB -0.634 28.139 28.738 0.059 0.000 0.902 11 Q HN -0.586 7.602 8.270 0.042 0.107 0.423 12 V N -0.228 119.682 119.914 -0.006 0.000 2.343 12 V HA -0.508 3.563 4.120 -0.081 0.000 0.247 12 V C 1.931 178.009 176.094 -0.027 0.000 1.051 12 V CA 4.196 66.468 62.300 -0.047 0.000 1.036 12 V CB -0.934 30.851 31.823 -0.064 0.000 0.654 12 V HN 0.077 8.278 8.190 0.020 0.000 0.451 13 E N 0.449 120.644 120.200 -0.008 0.000 2.058 13 E HA -0.455 3.892 4.350 -0.006 0.000 0.194 13 E C 2.350 178.948 176.600 -0.003 0.000 0.997 13 E CA 3.865 60.263 56.400 -0.003 0.000 0.801 13 E CB -0.239 29.463 29.700 0.004 0.000 0.746 13 E HN 0.134 8.495 8.360 0.000 0.000 0.450 14 S N 0.363 116.063 115.700 -0.000 0.000 2.382 14 S HA -0.264 4.208 4.470 0.003 0.000 0.228 14 S C 2.238 176.837 174.600 -0.002 0.000 1.027 14 S CA 3.846 62.047 58.200 0.002 0.000 0.991 14 S CB -0.223 62.980 63.200 0.005 0.000 0.823 14 S HN -0.235 8.076 8.310 0.002 0.000 0.469 15 L N 1.983 123.201 121.223 -0.009 0.000 1.976 15 L HA -0.363 3.972 4.340 -0.007 0.000 0.209 15 L C 1.611 178.475 176.870 -0.010 0.000 1.071 15 L CA 3.666 58.498 54.840 -0.013 0.000 0.746 15 L CB -0.486 41.554 42.059 -0.031 0.000 0.890 15 L HN -0.314 7.817 8.230 -0.011 0.092 0.432 16 I N -1.704 118.858 120.570 -0.013 0.000 2.163 16 I HA -0.672 3.496 4.170 -0.004 0.000 0.243 16 I C 1.796 177.914 176.117 0.002 0.000 1.085 16 I CA 4.238 65.535 61.300 -0.005 0.000 1.347 16 I CB -0.600 37.396 38.000 -0.006 0.000 1.044 16 I HN -0.124 8.075 8.210 -0.019 0.000 0.408 17 A N -1.134 121.687 122.820 0.002 0.000 1.908 17 A HA -0.397 3.927 4.320 0.006 0.000 0.218 17 A C 2.054 179.642 177.584 0.008 0.000 1.181 17 A CA 3.498 55.538 52.037 0.005 0.000 0.627 17 A CB -1.158 17.844 19.000 0.004 0.000 0.818 17 A HN 0.293 8.442 8.150 -0.001 0.000 0.445 18 E N -1.154 119.050 120.200 0.007 0.000 2.077 18 E HA -0.296 4.061 4.350 0.010 0.000 0.193 18 E C 2.588 179.197 176.600 0.014 0.000 0.989 18 E CA 2.919 59.325 56.400 0.010 0.000 0.800 18 E CB -0.130 29.575 29.700 0.008 0.000 0.746 18 E HN -0.331 8.031 8.360 0.004 0.000 0.452 19 I N -1.018 119.559 120.570 0.012 0.000 2.315 19 I HA -0.423 3.757 4.170 0.017 0.000 0.248 19 I C 2.100 178.230 176.117 0.021 0.000 1.117 19 I CA 3.591 64.900 61.300 0.015 0.000 1.404 19 I CB -0.228 37.778 38.000 0.009 0.000 1.071 19 I HN -0.589 7.626 8.210 0.008 0.000 0.419 20 L N -0.997 120.237 121.223 0.018 0.000 2.093 20 L HA -0.348 4.005 4.340 0.021 0.000 0.208 20 L C 2.385 179.270 176.870 0.026 0.000 1.085 20 L CA 3.174 58.026 54.840 0.020 0.000 0.755 20 L CB -0.848 41.219 42.059 0.015 0.000 0.904 20 L HN -0.255 7.887 8.230 0.014 0.096 0.435 21 V N -0.519 119.409 119.914 0.023 0.000 2.407 21 V HA -0.435 3.696 4.120 0.019 0.000 0.248 21 V C 2.180 178.299 176.094 0.042 0.000 1.055 21 V CA 4.017 66.331 62.300 0.023 0.000 1.049 21 V CB -1.449 30.382 31.823 0.015 0.000 0.662 21 V HN 0.327 8.433 8.190 0.019 0.095 0.455 22 V N 0.306 120.256 119.914 0.060 0.000 2.295 22 V HA -0.462 3.741 4.120 0.138 0.000 0.246 22 V C 2.432 178.628 176.094 0.170 0.000 1.049 22 V CA 4.363 66.736 62.300 0.121 0.000 1.024 22 V CB -1.147 30.732 31.823 0.093 0.000 0.648 22 V HN -0.568 7.551 8.190 0.044 0.097 0.447 23 L N -1.895 119.382 121.223 0.090 0.000 2.083 23 L HA -0.416 3.973 4.340 0.081 0.000 0.209 23 L C 2.200 179.118 176.870 0.080 0.000 1.083 23 L CA 3.231 58.117 54.840 0.076 0.000 0.752 23 L CB -0.843 41.239 42.059 0.038 0.000 0.899 23 L HN -0.604 7.662 8.230 0.060 0.000 0.433 24 E N -0.238 119.995 120.200 0.056 0.000 2.028 24 E HA -0.313 4.055 4.350 0.031 0.000 0.191 24 E C 2.786 179.401 176.600 0.024 0.000 0.988 24 E CA 2.807 59.228 56.400 0.034 0.000 0.799 24 E CB -0.292 29.419 29.700 0.019 0.000 0.755 24 E HN 0.031 8.316 8.360 0.051 0.106 0.447 25 K N -1.181 119.224 120.400 0.010 0.000 2.044 25 K HA -0.285 3.993 4.320 -0.069 0.000 0.210 25 K C 2.259 178.787 176.600 -0.119 0.000 1.049 25 K CA 3.010 59.251 56.287 -0.077 0.000 0.927 25 K CB -0.042 32.373 32.500 -0.142 0.000 0.713 25 K HN 0.303 8.457 8.250 0.029 0.113 0.443 26 H N -4.921 114.147 119.070 -0.003 0.000 2.535 26 H HA 0.045 4.599 4.556 -0.004 0.000 0.273 26 H C -0.373 174.954 175.328 -0.003 0.000 0.983 26 H CA 0.593 56.639 56.048 -0.004 0.000 1.238 26 H CB 0.714 30.473 29.762 -0.005 0.000 1.412 26 H HN -0.735 7.647 8.280 0.169 0.000 0.562 27 K N -0.793 119.667 120.400 0.100 0.000 4.387 27 K HA -0.433 3.970 4.320 0.047 -0.055 0.290 27 K C -1.129 175.508 176.600 0.061 0.000 0.936 27 K CA 0.304 56.627 56.287 0.059 0.000 0.890 27 K CB -2.046 30.474 32.500 0.034 0.000 1.617 27 K HN -0.552 7.564 8.250 0.090 0.188 0.437 28 A N 4.970 127.825 122.820 0.058 0.000 2.366 28 A HA 0.238 4.579 4.320 0.034 0.000 0.272 28 A C -2.100 175.497 177.584 0.021 0.000 1.135 28 A CA -1.933 50.125 52.037 0.034 0.000 0.804 28 A CB 0.310 19.320 19.000 0.018 0.000 1.064 28 A HN -0.325 7.863 8.150 0.062 0.000 0.499 29 P HA 0.094 4.522 4.420 0.013 0.000 0.270 29 P C 0.253 177.559 177.300 0.009 0.000 1.223 29 P CA -0.551 62.556 63.100 0.012 0.000 0.785 29 P CB 0.536 32.242 31.700 0.009 0.000 0.923 30 T N 2.486 117.046 114.554 0.010 0.000 2.699 30 T HA -0.384 3.973 4.350 0.011 0.000 0.268 30 T C 1.985 176.690 174.700 0.008 0.000 1.036 30 T CA 4.621 66.727 62.100 0.010 0.000 1.147 30 T CB -0.089 68.786 68.868 0.010 0.000 0.862 30 T HN 0.232 8.478 8.240 0.010 0.000 0.446 31 D N 0.765 121.168 120.400 0.006 0.000 2.097 31 D HA -0.190 4.454 4.640 0.006 0.000 0.195 31 D C 2.005 178.306 176.300 0.000 0.000 0.989 31 D CA 3.798 57.801 54.000 0.004 0.000 0.827 31 D CB -0.462 40.340 40.800 0.003 0.000 0.966 31 D HN 0.179 8.543 8.370 0.006 0.009 0.456 32 L N -1.083 120.138 121.223 -0.003 0.000 2.056 32 L HA -0.161 4.170 4.340 -0.014 0.000 0.207 32 L C 0.879 177.740 176.870 -0.014 0.000 1.078 32 L CA 2.788 57.621 54.840 -0.012 0.000 0.749 32 L CB -0.331 41.719 42.059 -0.014 0.000 0.901 32 L HN -0.709 7.442 8.230 0.000 0.079 0.433 33 S N 0.822 116.519 115.700 -0.005 0.000 2.368 33 S HA -0.325 4.138 4.470 -0.011 0.000 0.225 33 S C 2.369 176.970 174.600 0.002 0.000 1.030 33 S CA 3.622 61.821 58.200 -0.003 0.000 0.999 33 S CB -0.656 62.549 63.200 0.007 0.000 0.844 33 S HN 0.247 8.557 8.310 -0.000 0.000 0.459 34 L N 1.463 122.691 121.223 0.008 0.000 2.093 34 L HA -0.274 4.080 4.340 0.024 0.000 0.208 34 L C 1.988 178.864 176.870 0.010 0.000 1.085 34 L CA 2.728 57.578 54.840 0.016 0.000 0.755 34 L CB -0.451 41.620 42.059 0.019 0.000 0.904 34 L HN -0.309 7.926 8.230 0.007 0.000 0.435 35 M N -0.075 119.525 119.600 0.001 0.000 2.086 35 M HA -0.489 3.991 4.480 -0.001 0.000 0.261 35 M C 1.249 177.540 176.300 -0.016 0.000 1.067 35 M CA 3.652 58.949 55.300 -0.006 0.000 1.116 35 M CB -0.004 32.590 32.600 -0.010 0.000 1.348 35 M HN -0.180 8.110 8.290 -0.001 0.000 0.407 36 A N -0.210 122.596 122.820 -0.024 0.000 1.877 36 A HA -0.282 4.009 4.320 -0.048 0.000 0.216 36 A C 2.096 179.662 177.584 -0.030 0.000 1.186 36 A CA 3.150 55.164 52.037 -0.039 0.000 0.620 36 A CB -0.815 18.154 19.000 -0.052 0.000 0.822 36 A HN 0.147 8.284 8.150 -0.022 0.000 0.443 37 L N -2.132 119.084 121.223 -0.012 0.000 2.017 37 L HA -0.330 4.007 4.340 -0.005 0.000 0.208 37 L C 2.500 179.367 176.870 -0.006 0.000 1.073 37 L CA 2.806 57.647 54.840 0.001 0.000 0.745 37 L CB -1.189 40.887 42.059 0.028 0.000 0.894 37 L HN 0.036 8.262 8.230 -0.007 0.000 0.432 38 G N -1.889 106.911 108.800 0.001 0.000 2.446 38 G HA2 -0.438 3.515 3.960 -0.013 0.000 0.217 38 G HA3 -0.438 3.524 3.960 0.003 0.000 0.217 38 G C 1.437 176.318 174.900 -0.032 0.000 1.168 38 G CA 2.375 47.469 45.100 -0.010 0.000 0.771 38 G HN 0.443 8.738 8.290 0.008 0.000 0.551 39 N N 1.152 119.839 118.700 -0.022 0.000 2.244 39 N HA -0.119 4.617 4.740 -0.007 0.000 0.183 39 N C 1.967 177.474 175.510 -0.006 0.000 1.016 39 N CA 2.240 55.281 53.050 -0.014 0.000 0.866 39 N CB -0.340 38.134 38.487 -0.021 0.000 0.980 39 N HN -0.321 8.047 8.380 -0.019 0.000 0.430 40 C N 1.448 120.731 119.300 -0.027 0.000 2.453 40 C HA -0.303 4.145 4.460 -0.019 0.000 0.277 40 C C 1.451 176.432 174.990 -0.014 0.000 1.262 40 C CA 3.434 62.440 59.018 -0.021 0.000 1.718 40 C CB -1.319 26.400 27.740 -0.036 0.000 2.031 40 C HN 0.074 8.186 8.230 -0.034 0.098 0.480 41 V N 0.069 119.938 119.914 -0.075 0.000 2.343 41 V HA -0.505 3.524 4.120 -0.152 0.000 0.247 41 V C 1.958 177.958 176.094 -0.156 0.000 1.051 41 V CA 4.973 67.168 62.300 -0.174 0.000 1.036 41 V CB -0.198 31.411 31.823 -0.357 0.000 0.654 41 V HN 0.265 8.413 8.190 -0.070 0.000 0.451 42 T N 1.302 115.793 114.554 -0.104 0.000 2.821 42 T HA -0.337 3.945 4.350 -0.113 0.000 0.267 42 T C 1.657 176.343 174.700 -0.023 0.000 1.046 42 T CA 5.133 67.189 62.100 -0.073 0.000 1.139 42 T CB -0.241 68.601 68.868 -0.043 0.000 0.871 42 T HN -0.226 7.961 8.240 -0.089 0.000 0.454 43 H N 2.564 121.590 119.070 -0.073 0.000 2.457 43 H HA -0.183 4.345 4.556 -0.046 0.000 0.294 43 H C 1.165 176.462 175.328 -0.052 0.000 1.064 43 H CA 3.257 59.273 56.048 -0.053 0.000 1.330 43 H CB -0.006 29.729 29.762 -0.045 0.000 1.395 43 H HN -0.156 7.999 8.280 0.106 0.189 0.541 44 L N -3.251 117.979 121.223 0.011 0.000 2.056 44 L HA -0.323 4.008 4.340 -0.015 0.000 0.207 44 L C 1.570 178.392 176.870 -0.079 0.000 1.078 44 L CA 2.762 57.582 54.840 -0.033 0.000 0.749 44 L CB -0.118 41.923 42.059 -0.030 0.000 0.901 44 L HN -0.533 7.598 8.230 0.031 0.118 0.433 45 L N -1.951 119.219 121.223 -0.089 0.000 2.056 45 L HA -0.399 3.899 4.340 -0.070 0.000 0.207 45 L C 2.625 179.437 176.870 -0.097 0.000 1.078 45 L CA 2.975 57.765 54.840 -0.085 0.000 0.749 45 L CB -0.566 41.442 42.059 -0.085 0.000 0.901 45 L HN -0.797 7.292 8.230 -0.088 0.089 0.433 46 E N -4.920 115.199 120.200 -0.136 0.000 2.401 46 E HA -0.262 4.020 4.350 -0.113 0.000 0.199 46 E C 1.356 177.848 176.600 -0.181 0.000 1.023 46 E CA 2.148 58.450 56.400 -0.164 0.000 0.859 46 E CB -0.564 29.000 29.700 -0.226 0.000 0.780 46 E HN -0.191 8.011 8.360 -0.138 0.076 0.523 47 R N -2.219 118.177 120.500 -0.173 0.000 2.038 47 R HA 0.025 4.278 4.340 -0.144 0.000 0.214 47 R C 1.544 177.798 176.300 -0.076 0.000 1.249 47 R CA 1.005 57.024 56.100 -0.135 0.000 1.025 47 R CB 0.894 31.119 30.300 -0.125 0.000 0.911 47 R HN -0.665 7.304 8.270 -0.157 0.207 0.456 48 K N -3.158 117.207 120.400 -0.058 0.000 2.358 48 K HA 0.149 4.451 4.320 -0.031 0.000 0.200 48 K C -0.473 176.110 176.600 -0.028 0.000 1.030 48 K CA -0.174 56.093 56.287 -0.034 0.000 1.097 48 K CB 1.049 33.537 32.500 -0.020 0.000 0.862 48 K HN -0.554 7.657 8.250 -0.064 0.000 0.534 49 V N 2.297 122.188 119.914 -0.038 0.000 2.349 49 V HA 0.340 4.448 4.120 -0.020 0.000 0.284 49 V C -2.394 173.681 176.094 -0.031 0.000 1.014 49 V CA -3.221 59.062 62.300 -0.029 0.000 0.826 49 V CB 0.842 32.646 31.823 -0.030 0.000 1.009 49 V HN -0.584 7.517 8.190 -0.052 0.058 0.431 50 P HA 0.061 4.465 4.420 -0.026 0.000 0.267 50 P C 0.259 177.547 177.300 -0.019 0.000 1.200 50 P CA 0.137 63.224 63.100 -0.021 0.000 0.772 50 P CB 0.689 32.380 31.700 -0.015 0.000 0.855 51 S N 3.050 118.738 115.700 -0.019 0.000 2.402 51 S HA -0.424 4.034 4.470 -0.020 0.000 0.233 51 S C 2.082 176.676 174.600 -0.010 0.000 1.030 51 S CA 4.497 62.687 58.200 -0.016 0.000 1.003 51 S CB -0.166 63.025 63.200 -0.015 0.000 0.813 51 S HN 0.392 8.690 8.310 -0.021 0.000 0.477 52 E N 0.777 120.973 120.200 -0.008 0.000 2.070 52 E HA -0.334 4.014 4.350 -0.003 0.000 0.197 52 E C 2.100 178.699 176.600 -0.001 0.000 1.004 52 E CA 3.004 59.402 56.400 -0.004 0.000 0.805 52 E CB -0.163 29.535 29.700 -0.004 0.000 0.744 52 E HN 0.299 8.634 8.360 -0.010 0.019 0.451 53 S N -0.953 114.746 115.700 -0.003 0.000 2.458 53 S HA -0.062 4.411 4.470 0.005 0.000 0.223 53 S C 1.764 176.365 174.600 0.001 0.000 1.019 53 S CA 2.556 60.757 58.200 0.001 0.000 0.937 53 S CB 0.077 63.277 63.200 0.001 0.000 0.788 53 S HN -0.563 7.744 8.310 -0.006 0.000 0.511 54 R N 2.852 123.348 120.500 -0.007 0.000 2.105 54 R HA -0.434 3.897 4.340 -0.015 0.000 0.239 54 R C 2.120 178.418 176.300 -0.003 0.000 1.135 54 R CA 3.837 59.929 56.100 -0.012 0.000 0.967 54 R CB -0.243 30.044 30.300 -0.023 0.000 0.861 54 R HN 0.463 8.537 8.270 -0.010 0.190 0.442 55 Q N -1.861 117.940 119.800 0.001 0.000 2.096 55 Q HA -0.320 4.025 4.340 0.008 0.000 0.204 55 Q C 2.296 178.308 176.000 0.018 0.000 0.982 55 Q CA 2.941 58.749 55.803 0.008 0.000 0.850 55 Q CB -0.348 28.395 28.738 0.007 0.000 0.901 55 Q HN -0.265 7.992 8.270 -0.001 0.012 0.422 56 A N -0.468 122.363 122.820 0.018 0.000 1.930 56 A HA -0.152 4.185 4.320 0.027 0.000 0.215 56 A C 2.152 179.759 177.584 0.039 0.000 1.176 56 A CA 2.826 54.879 52.037 0.026 0.000 0.632 56 A CB -0.709 18.303 19.000 0.021 0.000 0.819 56 A HN -0.491 7.578 8.150 0.013 0.088 0.445 57 V N -0.448 119.487 119.914 0.035 0.000 2.343 57 V HA -0.490 3.668 4.120 0.063 0.000 0.247 57 V C 2.010 178.153 176.094 0.081 0.000 1.051 57 V CA 3.593 65.923 62.300 0.050 0.000 1.036 57 V CB -1.156 30.681 31.823 0.023 0.000 0.654 57 V HN 0.391 8.594 8.190 0.022 0.000 0.451 58 A N -0.470 122.382 122.820 0.053 0.000 1.902 58 A HA -0.338 4.027 4.320 0.074 0.000 0.217 58 A C 2.227 179.890 177.584 0.131 0.000 1.181 58 A CA 3.690 55.773 52.037 0.077 0.000 0.623 58 A CB -0.888 18.132 19.000 0.034 0.000 0.818 58 A HN 0.382 8.443 8.150 0.029 0.106 0.443 59 E N -1.565 118.687 120.200 0.086 0.000 2.106 59 E HA -0.276 4.118 4.350 0.075 0.000 0.192 59 E C 2.535 179.184 176.600 0.081 0.000 0.984 59 E CA 2.689 59.134 56.400 0.074 0.000 0.806 59 E CB -0.284 29.444 29.700 0.046 0.000 0.750 59 E HN -0.532 7.788 8.360 0.063 0.079 0.458 60 Q N 0.481 120.335 119.800 0.090 0.000 2.084 60 Q HA -0.302 4.069 4.340 0.052 0.000 0.202 60 Q C 2.139 178.205 176.000 0.110 0.000 0.978 60 Q CA 3.318 59.171 55.803 0.084 0.000 0.844 60 Q CB -0.323 28.466 28.738 0.086 0.000 0.898 60 Q HN 0.545 8.682 8.270 0.086 0.184 0.426 61 F N 0.388 120.342 119.950 0.006 0.000 2.102 61 F HA -0.387 4.144 4.527 0.006 0.000 0.298 61 F C 0.958 176.762 175.800 0.006 0.000 1.105 61 F CA 3.228 61.232 58.000 0.006 0.000 1.239 61 F CB -0.058 38.945 39.000 0.005 0.000 0.991 61 F HN 0.273 8.635 8.300 0.283 0.107 0.474 62 A N -1.071 121.823 122.820 0.123 0.000 1.908 62 A HA -0.414 3.909 4.320 0.005 0.000 0.218 62 A C 2.025 179.581 177.584 -0.046 0.000 1.181 62 A CA 3.343 55.397 52.037 0.029 0.000 0.627 62 A CB -0.918 18.127 19.000 0.075 0.000 0.818 62 A HN 0.248 8.466 8.150 0.225 0.066 0.445 63 K N -1.052 119.333 120.400 -0.024 0.000 1.991 63 K HA -0.410 3.894 4.320 -0.026 0.000 0.212 63 K C 2.170 178.724 176.600 -0.078 0.000 1.049 63 K CA 3.232 59.498 56.287 -0.035 0.000 0.932 63 K CB -0.079 32.414 32.500 -0.011 0.000 0.717 63 K HN 0.116 8.266 8.250 0.014 0.108 0.441 64 A N -0.599 122.154 122.820 -0.111 0.000 1.883 64 A HA -0.278 3.987 4.320 -0.092 0.000 0.217 64 A C 2.299 179.761 177.584 -0.204 0.000 1.186 64 A CA 3.089 55.039 52.037 -0.144 0.000 0.624 64 A CB -0.516 18.392 19.000 -0.154 0.000 0.822 64 A HN -0.172 7.923 8.150 -0.091 0.000 0.444 65 L N -1.016 120.003 121.223 -0.340 0.000 1.989 65 L HA -0.390 3.751 4.340 -0.332 0.000 0.211 65 L C 1.649 178.421 176.870 -0.164 0.000 1.071 65 L CA 3.502 58.139 54.840 -0.338 0.000 0.749 65 L CB -0.354 41.413 42.059 -0.487 0.000 0.890 65 L HN 0.208 8.079 8.230 -0.421 0.106 0.431 66 A N -2.740 120.008 122.820 -0.119 0.000 1.898 66 A HA -0.373 3.917 4.320 -0.050 0.000 0.216 66 A C 2.313 179.870 177.584 -0.046 0.000 1.181 66 A CA 3.126 55.127 52.037 -0.060 0.000 0.620 66 A CB -0.664 18.313 19.000 -0.037 0.000 0.819 66 A HN -0.304 7.766 8.150 -0.134 0.000 0.442 67 Q N -1.465 118.303 119.800 -0.054 0.000 2.167 67 Q HA -0.372 3.952 4.340 -0.027 0.000 0.202 67 Q C 2.809 178.787 176.000 -0.036 0.000 0.970 67 Q CA 2.891 58.670 55.803 -0.039 0.000 0.855 67 Q CB -0.124 28.590 28.738 -0.041 0.000 0.911 67 Q HN 0.117 8.345 8.270 -0.070 0.000 0.438 68 S N 0.561 116.230 115.700 -0.052 0.000 2.368 68 S HA -0.274 4.179 4.470 -0.027 0.000 0.224 68 S C 1.736 176.326 174.600 -0.016 0.000 1.029 68 S CA 3.914 62.090 58.200 -0.039 0.000 0.988 68 S CB -0.298 62.865 63.200 -0.062 0.000 0.838 68 S HN -0.251 7.910 8.310 -0.075 0.104 0.462 69 V N 0.949 120.850 119.914 -0.020 0.000 2.307 69 V HA -0.379 3.745 4.120 0.007 0.000 0.245 69 V C 1.964 178.071 176.094 0.022 0.000 1.045 69 V CA 3.565 65.865 62.300 0.001 0.000 1.024 69 V CB -0.502 31.319 31.823 -0.004 0.000 0.651 69 V HN -0.602 7.488 8.190 -0.039 0.077 0.449 70 K N -0.390 120.018 120.400 0.014 0.000 2.209 70 K HA -0.329 4.017 4.320 0.043 0.000 0.204 70 K C 2.218 178.835 176.600 0.027 0.000 1.048 70 K CA 3.367 59.669 56.287 0.026 0.000 0.940 70 K CB -0.653 31.854 32.500 0.012 0.000 0.729 70 K HN 0.360 8.608 8.250 -0.002 0.000 0.451 71 S N -1.479 114.231 115.700 0.017 0.000 2.474 71 S HA -0.246 4.196 4.470 -0.046 0.000 0.235 71 S C 0.590 175.273 174.600 0.139 0.000 0.997 71 S CA 2.590 60.801 58.200 0.018 0.000 0.949 71 S CB -0.608 62.601 63.200 0.015 0.000 0.766 71 S HN -0.132 8.053 8.310 0.009 0.130 0.517 72 N N -0.228 118.557 118.700 0.142 0.000 2.409 72 N HA -0.017 4.873 4.740 0.251 0.000 0.174 72 N C 1.072 176.723 175.510 0.235 0.000 1.037 72 N CA 2.043 55.204 53.050 0.184 0.000 0.898 72 N CB 1.091 39.626 38.487 0.080 0.000 1.010 72 N HN -0.317 7.952 8.380 0.086 0.163 0.445 73 L N -1.504 119.825 121.223 0.177 0.000 2.102 73 L HA -0.054 4.400 4.340 0.190 0.000 0.202 73 L C 0.889 177.903 176.870 0.240 0.000 1.076 73 L CA 2.006 56.957 54.840 0.185 0.000 0.761 73 L CB 0.670 42.803 42.059 0.124 0.000 0.921 73 L HN -0.826 7.365 8.230 0.126 0.115 0.444 74 E N -1.681 118.605 120.200 0.143 0.000 1.861 74 E HA -0.038 4.439 4.350 0.211 0.000 0.263 74 E C -1.152 175.373 176.600 -0.124 0.000 1.137 74 E CA -0.514 55.939 56.400 0.087 0.000 0.944 74 E CB -1.531 28.193 29.700 0.039 0.000 1.092 74 E HN -0.316 8.100 8.360 0.093 0.000 0.420 75 H N 2.422 121.446 119.070 -0.077 0.000 2.637 75 H HA 0.300 4.799 4.556 -0.097 0.000 0.245 75 H C -0.011 175.081 175.328 -0.394 0.000 1.190 75 H CA -0.167 55.747 56.048 -0.224 0.000 0.934 75 H CB 0.657 30.253 29.762 -0.277 0.000 1.950 75 H HN -0.073 8.238 8.280 0.112 0.036 0.614 76 H N -0.839 118.315 119.070 0.140 0.000 2.676 76 H HA 0.184 4.780 4.556 0.066 0.000 0.238 76 H C -1.464 173.862 175.328 -0.005 0.000 1.276 76 H CA -0.528 55.562 56.048 0.070 0.000 0.983 76 H CB 0.600 30.404 29.762 0.069 0.000 2.000 76 H HN -0.176 8.472 8.280 0.148 -0.279 0.584 77 H N 3.539 122.627 119.070 0.029 0.000 3.198 77 H HA -0.100 4.467 4.556 0.019 0.000 0.255 77 H C -1.068 174.284 175.328 0.040 0.000 1.729 77 H CA 0.860 56.917 56.048 0.015 0.000 1.495 77 H CB -1.717 28.055 29.762 0.016 0.000 1.807 77 H HN 0.032 8.424 8.280 0.187 0.000 0.554 78 H N 5.987 124.815 119.070 -0.403 0.000 3.006 78 H HA 0.104 4.491 4.556 -0.282 0.000 0.304 78 H C -1.521 173.549 175.328 -0.430 0.000 1.403 78 H CA 0.911 56.766 56.048 -0.322 0.000 1.615 78 H CB 0.728 30.402 29.762 -0.147 0.000 1.935 78 H HN 0.251 8.182 8.280 -0.492 0.054 0.626 79 H N 3.143 122.040 119.070 -0.289 0.000 2.893 79 H HA 0.179 4.607 4.556 -0.213 0.000 0.270 79 H C -0.442 174.623 175.328 -0.439 0.000 1.095 79 H CA 0.159 56.051 56.048 -0.260 0.000 1.186 79 H CB 1.091 30.766 29.762 -0.144 0.000 1.562 79 H HN 0.421 8.509 8.280 -0.321 0.000 0.536 80 H N 0.000 118.818 119.070 -0.420 0.000 2.539 80 H HA 0.000 4.435 4.556 -0.201 0.000 0.296 80 H CA 0.000 55.858 56.048 -0.316 0.000 1.023 80 H CB 0.000 29.653 29.762 -0.181 0.000 1.292 80 H HN 0.000 7.974 8.280 -0.416 0.057 0.496