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 1rgk_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYQGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 c N 1.343 119.926 118.600 -0.028 0.000 2.350 2 c HA 0.511 5.084 4.570 0.005 0.000 0.348 2 c C 1.180 175.243 174.090 -0.045 0.000 1.260 2 c CA -0.406 55.913 56.329 -0.017 0.000 1.966 2 c CB 0.550 43.051 42.510 -0.015 0.000 2.380 2 c HN 0.879 9.109 8.230 -0.000 0.000 0.535 3 D N 0.049 120.426 120.400 -0.038 0.000 2.234 3 D HA 0.011 4.654 4.640 0.005 0.000 0.205 3 D C -0.353 175.662 176.300 -0.475 0.000 0.962 3 D CA 1.596 55.464 54.000 -0.220 0.000 0.855 3 D CB 0.212 40.920 40.800 -0.154 0.000 0.951 3 D HN 0.688 9.058 8.370 -0.000 0.000 0.500 4 Y N -0.737 119.600 120.300 0.061 0.000 2.433 4 Y HA 0.306 4.857 4.550 0.002 0.000 0.337 4 Y C -0.332 175.616 175.900 0.079 0.000 1.026 4 Y CA -0.840 57.307 58.100 0.078 0.000 1.037 4 Y CB 2.238 40.772 38.460 0.122 0.000 1.245 4 Y HN -0.429 7.851 8.280 -0.000 0.000 0.443 5 T N 2.462 117.126 114.554 0.182 0.000 2.815 5 T HA 0.379 4.732 4.350 0.005 0.000 0.289 5 T C -1.018 173.742 174.700 0.100 0.000 1.000 5 T CA -0.463 61.687 62.100 0.084 0.000 0.958 5 T CB 0.249 69.129 68.868 0.020 0.000 0.944 5 T HN 0.652 8.892 8.240 -0.000 0.000 0.442 6 c N 4.062 122.721 118.600 0.098 0.000 2.250 6 c HA 0.766 5.339 4.570 0.005 0.000 0.319 6 c C 1.672 175.792 174.090 0.050 0.000 1.124 6 c CA -0.071 56.320 56.329 0.104 0.000 1.527 6 c CB -0.900 41.734 42.510 0.207 0.000 2.001 6 c HN 1.289 9.519 8.230 -0.000 0.000 0.435 7 G N 4.141 112.961 108.800 0.034 0.000 2.602 7 G HA2 -0.316 3.647 3.960 0.005 0.000 0.310 7 G HA3 -0.316 3.647 3.960 0.005 0.000 0.310 7 G C 1.047 175.945 174.900 -0.002 0.000 1.183 7 G CA 0.707 45.819 45.100 0.019 0.000 0.979 7 G HN 0.929 9.219 8.290 -0.000 0.000 0.545 8 S N 1.324 117.015 115.700 -0.015 0.000 2.540 8 S HA 0.258 4.731 4.470 0.005 0.000 0.218 8 S C 0.539 175.090 174.600 -0.082 0.000 0.977 8 S CA 0.200 58.378 58.200 -0.037 0.000 0.918 8 S CB 0.239 63.422 63.200 -0.028 0.000 0.806 8 S HN 0.616 8.926 8.310 -0.000 0.000 0.496 9 N N 1.764 120.398 118.700 -0.110 0.000 2.514 9 N HA 0.277 5.020 4.740 0.005 0.000 0.277 9 N C -0.971 174.288 175.510 -0.418 0.000 1.126 9 N CA -0.259 52.625 53.050 -0.277 0.000 0.978 9 N CB 1.192 39.510 38.487 -0.282 0.000 1.106 9 N HN 0.232 8.612 8.380 -0.000 0.000 0.461 10 c N 3.896 122.185 118.600 -0.519 0.000 2.322 10 c HA 0.599 5.172 4.570 0.005 0.000 0.324 10 c C -1.248 172.509 174.090 -0.555 0.000 1.284 10 c CA -0.524 55.571 56.329 -0.389 0.000 1.606 10 c CB -1.414 40.982 42.510 -0.189 0.000 2.251 10 c HN 0.591 8.821 8.230 -0.000 0.000 0.502 11 Y N 3.448 123.794 120.300 0.076 0.000 2.462 11 Y HA 0.550 5.100 4.550 0.001 0.000 0.346 11 Y C 0.623 176.603 175.900 0.132 0.000 0.976 11 Y CA -0.499 57.658 58.100 0.094 0.000 1.044 11 Y CB 1.873 40.392 38.460 0.099 0.000 1.230 11 Y HN 0.745 9.025 8.280 -0.000 0.000 0.455 12 S N -0.329 115.533 115.700 0.271 0.000 2.713 12 S HA 0.334 4.807 4.470 0.005 0.000 0.283 12 S C 0.820 175.554 174.600 0.225 0.000 1.161 12 S CA -0.398 57.914 58.200 0.186 0.000 0.999 12 S CB 1.527 64.793 63.200 0.110 0.000 1.039 12 S HN 0.604 8.914 8.310 -0.000 0.000 0.548 13 S N 1.480 117.287 115.700 0.178 0.000 2.383 13 S HA -0.155 4.318 4.470 0.005 0.000 0.229 13 S C 2.270 176.935 174.600 0.108 0.000 1.030 13 S CA 1.650 59.959 58.200 0.181 0.000 1.002 13 S CB -0.868 62.403 63.200 0.117 0.000 0.829 13 S HN 0.941 9.251 8.310 -0.000 0.000 0.467 14 S N 2.119 117.868 115.700 0.082 0.000 2.383 14 S HA -0.182 4.291 4.470 0.005 0.000 0.229 14 S C 1.404 176.036 174.600 0.055 0.000 1.030 14 S CA 1.313 59.546 58.200 0.055 0.000 1.002 14 S CB -0.574 62.654 63.200 0.047 0.000 0.829 14 S HN 0.368 8.678 8.310 -0.000 0.000 0.467 15 D N 1.459 121.910 120.400 0.085 0.000 2.117 15 D HA -0.033 4.610 4.640 0.005 0.000 0.197 15 D C 2.180 178.480 176.300 -0.001 0.000 0.987 15 D CA 1.141 55.188 54.000 0.078 0.000 0.829 15 D CB -0.488 40.421 40.800 0.181 0.000 0.961 15 D HN 0.347 8.717 8.370 -0.000 0.000 0.460 16 V N 0.875 120.774 119.914 -0.025 0.000 2.295 16 V HA -0.211 3.912 4.120 0.005 0.000 0.246 16 V C 2.560 178.613 176.094 -0.068 0.000 1.049 16 V CA 1.610 63.840 62.300 -0.118 0.000 1.024 16 V CB -0.543 31.168 31.823 -0.188 0.000 0.648 16 V HN 0.128 8.318 8.190 -0.000 0.000 0.447 17 S N -0.325 115.357 115.700 -0.030 0.000 2.370 17 S HA -0.218 4.255 4.470 0.005 0.000 0.226 17 S C 2.086 176.661 174.600 -0.042 0.000 1.033 17 S CA 2.050 60.227 58.200 -0.039 0.000 1.011 17 S CB -0.428 62.760 63.200 -0.020 0.000 0.852 17 S HN 0.697 9.007 8.310 -0.000 0.000 0.457 18 T N 2.301 116.848 114.554 -0.012 0.000 2.674 18 T HA -0.045 4.308 4.350 0.005 0.000 0.265 18 T C 2.171 176.884 174.700 0.022 0.000 1.039 18 T CA 1.284 63.387 62.100 0.005 0.000 1.150 18 T CB -0.567 68.320 68.868 0.031 0.000 0.864 18 T HN 0.460 8.700 8.240 -0.000 0.000 0.427 19 A N 1.214 124.069 122.820 0.058 0.000 1.883 19 A HA -0.202 4.121 4.320 0.005 0.000 0.217 19 A C 2.286 179.917 177.584 0.080 0.000 1.186 19 A CA 2.034 54.186 52.037 0.192 0.000 0.624 19 A CB -0.847 18.254 19.000 0.168 0.000 0.822 19 A HN 0.579 8.729 8.150 -0.000 0.000 0.444 20 Q N -0.603 119.179 119.800 -0.031 0.000 2.084 20 Q HA -0.148 4.195 4.340 0.005 0.000 0.202 20 Q C 2.185 177.965 176.000 -0.366 0.000 0.978 20 Q CA 1.626 57.315 55.803 -0.191 0.000 0.844 20 Q CB -0.349 28.290 28.738 -0.166 0.000 0.898 20 Q HN 0.612 8.882 8.270 -0.000 0.000 0.426 21 A N 0.726 123.405 122.820 -0.235 0.000 1.902 21 A HA -0.137 4.186 4.320 0.005 0.000 0.217 21 A C 2.263 179.690 177.584 -0.262 0.000 1.181 21 A CA 1.740 53.647 52.037 -0.217 0.000 0.623 21 A CB -0.943 17.979 19.000 -0.129 0.000 0.818 21 A HN 0.565 8.715 8.150 -0.000 0.000 0.443 22 A N -0.541 122.113 122.820 -0.277 0.000 1.873 22 A HA 0.150 4.473 4.320 0.005 0.000 0.215 22 A C 2.441 179.567 177.584 -0.763 0.000 1.186 22 A CA 1.914 53.739 52.037 -0.353 0.000 0.616 22 A CB -1.421 17.505 19.000 -0.124 0.000 0.823 22 A HN 0.731 8.881 8.150 -0.000 0.000 0.442 23 G N -2.036 106.009 108.800 -1.258 0.000 2.418 23 G HA2 -0.258 3.705 3.960 0.005 0.000 0.217 23 G HA3 -0.258 3.705 3.960 0.005 0.000 0.217 23 G C 1.566 176.073 174.900 -0.654 0.000 1.158 23 G CA 1.223 45.467 45.100 -1.427 0.000 0.771 23 G HN 0.540 8.830 8.290 -0.000 0.000 0.545 24 Y N 1.439 121.202 120.300 -0.896 0.000 2.181 24 Y HA -0.105 4.448 4.550 0.005 0.000 0.288 24 Y C 2.780 178.484 175.900 -0.325 0.000 1.146 24 Y CA 2.085 59.751 58.100 -0.724 0.000 1.164 24 Y CB -0.000 37.972 38.460 -0.813 0.000 0.982 24 Y HN 0.180 8.460 8.280 -0.000 0.000 0.515 25 K N 0.244 120.483 120.400 -0.267 0.000 2.057 25 K HA -0.155 4.168 4.320 0.005 0.000 0.207 25 K C 1.790 178.245 176.600 -0.241 0.000 1.049 25 K CA 1.553 57.716 56.287 -0.207 0.000 0.931 25 K CB -0.850 31.557 32.500 -0.154 0.000 0.714 25 K HN 0.300 8.550 8.250 -0.000 0.000 0.440 26 L N 0.617 121.680 121.223 -0.267 0.000 2.046 26 L HA -0.137 4.206 4.340 0.005 0.000 0.208 26 L C 2.358 179.127 176.870 -0.169 0.000 1.077 26 L CA 2.161 56.894 54.840 -0.179 0.000 0.747 26 L CB -1.263 40.698 42.059 -0.163 0.000 0.896 26 L HN 0.486 8.716 8.230 -0.000 0.000 0.432 27 H N -0.263 118.609 119.070 -0.329 0.000 2.319 27 H HA -0.161 4.399 4.556 0.006 0.000 0.299 27 H C 2.133 177.215 175.328 -0.410 0.000 1.092 27 H CA 2.144 57.956 56.048 -0.394 0.000 1.302 27 H CB 0.148 29.588 29.762 -0.536 0.000 1.373 27 H HN 0.432 8.712 8.280 -0.000 0.000 0.497 28 E N -0.438 119.427 120.200 -0.559 0.000 2.110 28 E HA -0.148 4.205 4.350 0.005 0.000 0.193 28 E C 1.176 177.600 176.600 -0.295 0.000 0.988 28 E CA 1.194 57.333 56.400 -0.435 0.000 0.804 28 E CB 0.069 29.606 29.700 -0.271 0.000 0.745 28 E HN 0.624 8.984 8.360 -0.000 0.000 0.458 29 D N -0.675 119.586 120.400 -0.231 0.000 2.349 29 D HA 0.026 4.669 4.640 0.005 0.000 0.224 29 D C 0.847 177.067 176.300 -0.133 0.000 1.029 29 D CA 0.779 54.689 54.000 -0.149 0.000 0.879 29 D CB 0.259 40.995 40.800 -0.106 0.000 0.906 29 D HN 0.267 8.637 8.370 -0.000 0.000 0.528 30 G N 1.403 110.092 108.800 -0.184 0.000 2.273 30 G HA2 -0.296 3.667 3.960 0.005 0.000 0.280 30 G HA3 -0.296 3.667 3.960 0.005 0.000 0.280 30 G C 0.080 174.947 174.900 -0.055 0.000 1.047 30 G CA 0.568 45.589 45.100 -0.132 0.000 0.869 30 G HN 0.351 8.641 8.290 -0.000 0.000 0.502 31 E N -0.322 119.854 120.200 -0.039 0.000 2.299 31 E HA 0.848 5.201 4.350 0.005 0.000 0.265 31 E C 0.314 176.966 176.600 0.086 0.000 0.911 31 E CA 0.121 56.532 56.400 0.019 0.000 0.789 31 E CB 1.655 31.359 29.700 0.006 0.000 1.246 31 E HN 0.640 9.000 8.360 -0.000 0.000 0.427 32 T N -0.944 113.690 114.554 0.134 0.000 2.864 32 T HA 0.733 5.086 4.350 0.005 0.000 0.299 32 T C -0.721 174.128 174.700 0.249 0.000 1.166 32 T CA -0.438 61.801 62.100 0.233 0.000 1.007 32 T CB 0.831 69.825 68.868 0.210 0.000 1.219 32 T HN 0.740 8.980 8.240 -0.000 0.000 0.506 33 V N -2.267 117.869 119.914 0.371 0.000 3.007 33 V HA 1.004 5.127 4.120 0.005 0.000 0.311 33 V C 0.321 176.639 176.094 0.375 0.000 1.120 33 V CA -0.007 62.480 62.300 0.311 0.000 0.980 33 V CB 0.750 32.736 31.823 0.273 0.000 1.033 33 V HN 2.365 10.555 8.190 -0.000 0.000 0.429 34 G N 2.415 111.363 108.800 0.247 0.000 2.712 34 G HA2 0.032 3.995 3.960 0.005 0.000 0.686 34 G HA3 0.032 3.995 3.960 0.005 0.000 0.686 34 G C 0.599 175.616 174.900 0.195 0.000 1.321 34 G CA 0.396 45.672 45.100 0.293 0.000 0.813 34 G HN 2.406 10.696 8.290 -0.000 0.000 0.599 35 S N -0.473 115.326 115.700 0.165 0.000 2.399 35 S HA -0.133 4.340 4.470 0.005 0.000 0.231 35 S C 1.501 176.130 174.600 0.048 0.000 1.022 35 S CA 1.846 60.103 58.200 0.095 0.000 0.983 35 S CB -0.292 62.959 63.200 0.085 0.000 0.803 35 S HN 0.786 9.096 8.310 -0.000 0.000 0.480 36 N N 1.101 119.818 118.700 0.029 0.000 2.383 36 N HA 0.192 4.935 4.740 0.005 0.000 0.192 36 N C -0.730 174.590 175.510 -0.316 0.000 1.141 36 N CA 0.280 53.233 53.050 -0.162 0.000 0.851 36 N CB 0.098 38.462 38.487 -0.205 0.000 0.976 36 N HN 0.205 8.585 8.380 -0.000 0.000 0.465 37 S N 0.801 116.439 115.700 -0.103 0.000 3.477 37 S HA -0.206 4.267 4.470 0.005 0.000 0.426 37 S C -0.855 173.760 174.600 0.025 0.000 0.874 37 S CA 0.396 58.601 58.200 0.007 0.000 1.341 37 S CB -1.489 61.727 63.200 0.026 0.000 0.917 37 S HN 0.366 8.676 8.310 -0.000 0.000 0.607 38 Y N 1.338 121.862 120.300 0.373 0.000 2.334 38 Y HA 0.525 5.078 4.550 0.006 0.000 0.328 38 Y C -1.795 174.477 175.900 0.621 0.000 1.130 38 Y CA -2.294 56.063 58.100 0.429 0.000 1.163 38 Y CB 0.750 39.342 38.460 0.219 0.000 1.207 38 Y HN 0.158 8.438 8.280 -0.000 0.000 0.471 39 P HA 0.190 4.610 4.420 -0.000 0.000 0.277 39 P C -1.211 176.356 177.300 0.445 0.000 1.240 39 P CA -0.108 63.374 63.100 0.638 0.000 0.798 39 P CB 1.036 33.042 31.700 0.511 0.000 0.979 40 H N -1.663 117.640 119.070 0.389 0.000 2.865 40 H HA 0.531 5.090 4.556 0.005 0.000 0.372 40 H C -0.585 174.920 175.328 0.295 0.000 1.173 40 H CA -1.269 54.953 56.048 0.291 0.000 1.147 40 H CB 0.662 30.497 29.762 0.121 0.000 1.805 40 H HN 0.119 8.399 8.280 -0.000 0.000 0.553 41 K N 1.207 121.895 120.400 0.480 0.000 2.527 41 K HA 0.079 4.402 4.320 0.005 0.000 0.278 41 K C -1.301 175.465 176.600 0.276 0.000 0.981 41 K CA 0.121 56.495 56.287 0.144 0.000 1.009 41 K CB -0.534 31.991 32.500 0.042 0.000 0.895 41 K HN 0.669 8.919 8.250 -0.000 0.000 0.493 42 Y N 3.201 123.474 120.300 -0.045 0.000 2.350 42 Y HA 0.427 4.980 4.550 0.004 0.000 0.338 42 Y C -0.359 175.600 175.900 0.099 0.000 0.961 42 Y CA -1.032 57.095 58.100 0.044 0.000 1.100 42 Y CB 1.364 39.781 38.460 -0.072 0.000 1.179 42 Y HN 0.710 8.990 8.280 -0.000 0.000 0.454 43 N N 5.066 123.414 118.700 -0.586 0.000 2.424 43 N HA 0.061 4.804 4.740 0.005 0.000 0.271 43 N C -0.880 174.184 175.510 -0.743 0.000 0.985 43 N CA -0.430 52.390 53.050 -0.382 0.000 0.921 43 N CB 1.291 39.735 38.487 -0.072 0.000 1.149 43 N HN 0.652 9.032 8.380 -0.000 0.000 0.492 44 N N 2.224 120.693 118.700 -0.386 0.000 3.243 44 N HA -0.059 4.684 4.740 0.005 0.000 0.310 44 N C 0.835 176.127 175.510 -0.363 0.000 1.313 44 N CA -0.258 52.560 53.050 -0.386 0.000 1.204 44 N CB -0.445 38.007 38.487 -0.059 0.000 1.483 44 N HN 0.513 8.893 8.380 -0.000 0.000 0.553 45 Y N -1.140 118.990 120.300 -0.284 0.000 2.483 45 Y HA -0.014 4.541 4.550 0.008 0.000 0.291 45 Y C 1.294 177.048 175.900 -0.244 0.000 1.143 45 Y CA 0.831 58.809 58.100 -0.204 0.000 1.289 45 Y CB -0.320 38.056 38.460 -0.140 0.000 0.983 45 Y HN 0.253 8.533 8.280 -0.000 0.000 0.556 46 Q N 0.837 120.232 119.800 -0.675 0.000 2.403 46 Q HA 0.198 4.542 4.340 0.005 0.000 0.203 46 Q C 1.241 176.878 176.000 -0.605 0.000 0.932 46 Q CA 0.363 55.788 55.803 -0.629 0.000 0.945 46 Q CB 0.266 28.452 28.738 -0.921 0.000 1.045 46 Q HN 0.746 9.016 8.270 -0.000 0.000 0.511 47 G N 1.517 109.992 108.800 -0.542 0.000 2.314 47 G HA2 -0.257 3.706 3.960 0.005 0.000 0.292 47 G HA3 -0.257 3.706 3.960 0.005 0.000 0.292 47 G C -0.342 174.338 174.900 -0.368 0.000 1.059 47 G CA -0.270 44.614 45.100 -0.360 0.000 0.982 47 G HN 0.172 8.463 8.290 -0.000 0.000 0.505 48 F N -0.078 119.600 119.950 -0.455 0.000 2.506 48 F HA 0.295 4.825 4.527 0.006 0.000 0.351 48 F C 1.173 176.597 175.800 -0.626 0.000 1.136 48 F CA -0.904 56.734 58.000 -0.603 0.000 1.298 48 F CB 0.534 38.959 39.000 -0.958 0.000 1.145 48 F HN 0.145 8.445 8.300 -0.000 0.000 0.593 49 D N 2.417 122.739 120.400 -0.131 0.000 2.600 49 D HA 0.097 4.741 4.640 0.005 0.000 0.226 49 D C -0.903 175.431 176.300 0.057 0.000 1.119 49 D CA 0.062 54.032 54.000 -0.050 0.000 1.051 49 D CB -0.783 40.027 40.800 0.017 0.000 1.106 49 D HN 0.037 8.407 8.370 -0.000 0.000 0.491 50 F N 0.658 120.638 119.950 0.051 0.000 2.410 50 F HA 0.199 4.729 4.527 0.004 0.000 0.348 50 F C 1.776 177.619 175.800 0.072 0.000 1.106 50 F CA -1.093 56.918 58.000 0.019 0.000 1.163 50 F CB 1.557 40.509 39.000 -0.080 0.000 1.129 50 F HN 0.062 8.362 8.300 -0.000 0.000 0.516 51 S N 0.852 116.711 115.700 0.265 0.000 2.575 51 S HA 0.141 4.614 4.470 0.005 0.000 0.215 51 S C 0.254 174.952 174.600 0.163 0.000 0.966 51 S CA -0.155 58.149 58.200 0.173 0.000 0.911 51 S CB -0.208 63.062 63.200 0.118 0.000 0.780 51 S HN 0.407 8.717 8.310 -0.000 0.000 0.514 52 V N -0.048 119.994 119.914 0.214 0.000 2.919 52 V HA 0.807 4.930 4.120 0.005 0.000 0.316 52 V C 0.014 176.275 176.094 0.277 0.000 1.077 52 V CA -1.178 61.237 62.300 0.193 0.000 0.977 52 V CB 1.686 33.599 31.823 0.149 0.000 1.039 52 V HN 0.197 8.387 8.190 -0.000 0.000 0.441 53 S N 2.276 118.066 115.700 0.151 0.000 2.632 53 S HA 0.603 5.076 4.470 0.005 0.000 0.267 53 S C 0.419 174.900 174.600 -0.199 0.000 1.276 53 S CA -0.006 58.226 58.200 0.053 0.000 0.998 53 S CB 1.021 64.228 63.200 0.011 0.000 0.953 53 S HN 1.700 10.010 8.310 -0.000 0.000 0.547 54 S N 0.632 116.018 115.700 -0.524 0.000 2.655 54 S HA 0.561 5.034 4.470 0.005 0.000 0.265 54 S C -2.677 171.692 174.600 -0.385 0.000 1.240 54 S CA -1.122 56.488 58.200 -0.983 0.000 0.986 54 S CB -0.999 61.630 63.200 -0.951 0.000 0.985 54 S HN 0.659 8.969 8.310 -0.000 0.000 0.562 55 P HA 0.317 4.737 4.420 -0.000 0.000 0.272 55 P C -1.257 175.713 177.300 -0.551 0.000 1.230 55 P CA -0.133 62.703 63.100 -0.440 0.000 0.788 55 P CB -0.001 31.543 31.700 -0.261 0.000 0.949 56 Y N -0.055 120.054 120.300 -0.318 0.000 2.509 56 Y HA 0.547 5.103 4.550 0.010 0.000 0.341 56 Y C -0.059 175.404 175.900 -0.729 0.000 1.038 56 Y CA -0.296 57.614 58.100 -0.317 0.000 1.089 56 Y CB 1.337 39.787 38.460 -0.017 0.000 1.241 56 Y HN 0.281 8.561 8.280 -0.000 0.000 0.468 57 Y N -0.291 119.864 120.300 -0.241 0.000 2.512 57 Y HA 0.447 5.000 4.550 0.005 0.000 0.348 57 Y C -0.555 174.957 175.900 -0.647 0.000 0.990 57 Y CA -1.529 56.282 58.100 -0.481 0.000 1.033 57 Y CB 2.032 40.027 38.460 -0.775 0.000 1.259 57 Y HN 0.545 8.825 8.280 -0.000 0.000 0.461 58 E N 2.478 122.529 120.200 -0.248 0.000 2.195 58 E HA 0.404 4.757 4.350 0.005 0.000 0.271 58 E C -1.574 175.032 176.600 0.011 0.000 0.923 58 E CA -0.881 55.367 56.400 -0.254 0.000 0.790 58 E CB 2.726 32.253 29.700 -0.288 0.000 1.155 58 E HN 0.700 9.060 8.360 -0.000 0.000 0.402 59 W N 3.928 125.117 121.300 -0.185 0.000 3.129 59 W HA 0.352 5.014 4.660 0.004 0.000 0.333 59 W C -3.068 173.266 176.519 -0.309 0.000 1.141 59 W CA -2.548 54.733 57.345 -0.108 0.000 1.224 59 W CB 2.063 31.635 29.460 0.186 0.000 1.393 59 W HN 0.422 8.602 8.180 -0.000 0.000 0.499 60 P HA 0.195 4.615 4.420 -0.000 0.000 0.271 60 P C -0.648 176.189 177.300 -0.772 0.000 1.216 60 P CA 0.269 62.720 63.100 -1.082 0.000 0.776 60 P CB 1.322 32.121 31.700 -1.502 0.000 0.881 61 I N 3.480 123.770 120.570 -0.467 0.000 2.406 61 I HA 0.317 4.490 4.170 0.005 0.000 0.290 61 I C -1.003 174.982 176.117 -0.220 0.000 0.999 61 I CA -1.072 60.021 61.300 -0.345 0.000 1.124 61 I CB 0.750 38.449 38.000 -0.503 0.000 1.289 61 I HN 0.093 8.303 8.210 -0.000 0.000 0.441 62 L N 6.657 127.842 121.223 -0.063 0.000 2.307 62 L HA 0.345 4.688 4.340 0.005 0.000 0.282 62 L C 1.526 178.542 176.870 0.244 0.000 1.051 62 L CA -0.424 54.459 54.840 0.072 0.000 0.804 62 L CB 1.885 43.985 42.059 0.069 0.000 1.197 62 L HN 0.774 9.004 8.230 -0.000 0.000 0.431 63 S N 0.078 115.916 115.700 0.229 0.000 2.400 63 S HA -0.212 4.261 4.470 0.005 0.000 0.232 63 S C 1.884 176.549 174.600 0.109 0.000 1.025 63 S CA 1.313 59.612 58.200 0.166 0.000 0.993 63 S CB -0.419 62.801 63.200 0.033 0.000 0.808 63 S HN 0.829 9.139 8.310 -0.000 0.000 0.478 64 S N 0.982 116.739 115.700 0.095 0.000 2.447 64 S HA 0.264 4.737 4.470 0.005 0.000 0.233 64 S C 1.853 176.502 174.600 0.081 0.000 1.006 64 S CA 1.067 59.308 58.200 0.068 0.000 0.957 64 S CB -1.050 62.184 63.200 0.056 0.000 0.773 64 S HN 1.646 9.956 8.310 -0.000 0.000 0.507 65 G N 0.630 109.501 108.800 0.117 0.000 2.194 65 G HA2 -0.177 3.787 3.960 0.005 0.000 0.236 65 G HA3 -0.177 3.787 3.960 0.005 0.000 0.236 65 G C -0.367 174.588 174.900 0.090 0.000 0.987 65 G CA 0.091 45.258 45.100 0.112 0.000 0.635 65 G HN 0.562 8.852 8.290 -0.000 0.000 0.520 66 D N 0.301 120.751 120.400 0.083 0.000 2.329 66 D HA 0.479 5.122 4.640 0.005 0.000 0.246 66 D C 0.738 177.098 176.300 0.101 0.000 1.111 66 D CA -0.217 53.829 54.000 0.077 0.000 0.941 66 D CB 1.892 42.728 40.800 0.061 0.000 1.169 66 D HN 0.102 8.472 8.370 -0.000 0.000 0.441 67 V N 1.988 121.973 119.914 0.118 0.000 2.583 67 V HA -0.056 4.067 4.120 0.005 0.000 0.287 67 V C 0.049 176.255 176.094 0.188 0.000 1.051 67 V CA -0.523 61.895 62.300 0.197 0.000 1.010 67 V CB 0.456 32.408 31.823 0.215 0.000 0.988 67 V HN 0.392 8.582 8.190 -0.000 0.000 0.478 68 Y N 4.451 124.782 120.300 0.052 0.000 2.721 68 Y HA 0.101 4.655 4.550 0.007 0.000 0.329 68 Y C 1.278 177.211 175.900 0.055 0.000 1.211 68 Y CA 0.559 58.587 58.100 -0.120 0.000 1.512 68 Y CB 0.877 38.958 38.460 -0.631 0.000 1.249 68 Y HN 0.708 8.988 8.280 -0.000 0.000 0.549 69 S N 2.606 117.909 115.700 -0.662 0.000 2.846 69 S HA 0.432 4.905 4.470 0.005 0.000 0.249 69 S C 0.937 175.201 174.600 -0.561 0.000 1.028 69 S CA -0.042 57.904 58.200 -0.424 0.000 1.043 69 S CB 0.135 63.241 63.200 -0.156 0.000 0.990 69 S HN 1.538 9.848 8.310 -0.000 0.000 0.564 70 G N -0.067 108.009 108.800 -1.206 0.000 2.211 70 G HA2 -0.040 3.923 3.960 0.005 0.000 0.201 70 G HA3 -0.040 3.923 3.960 0.005 0.000 0.201 70 G C 0.575 175.373 174.900 -0.170 0.000 0.997 70 G CA -0.099 44.724 45.100 -0.463 0.000 0.652 70 G HN 0.967 9.257 8.290 -0.000 0.000 0.500 71 G N 0.254 108.930 108.800 -0.206 0.000 2.975 71 G HA2 0.498 4.461 3.960 0.005 0.000 0.159 71 G HA3 0.498 4.461 3.960 0.005 0.000 0.159 71 G C 0.592 175.634 174.900 0.237 0.000 1.525 71 G CA 0.820 45.944 45.100 0.041 0.000 1.075 71 G HN 1.180 9.470 8.290 -0.000 0.000 0.574 72 S N 1.216 117.024 115.700 0.181 0.000 2.516 72 S HA 0.278 4.752 4.470 0.005 0.000 0.282 72 S C -0.988 173.741 174.600 0.215 0.000 1.286 72 S CA -0.900 57.403 58.200 0.171 0.000 1.066 72 S CB 1.109 64.366 63.200 0.095 0.000 0.884 72 S HN 0.317 8.627 8.310 -0.000 0.000 0.491 73 P HA 0.235 4.655 4.420 -0.000 0.000 0.245 73 P C 0.956 178.135 177.300 -0.202 0.000 1.206 73 P CA 0.591 63.520 63.100 -0.286 0.000 0.781 73 P CB -0.574 30.790 31.700 -0.560 0.000 0.994 74 G N 0.720 109.493 108.800 -0.044 0.000 2.645 74 G HA2 -0.139 3.824 3.960 0.005 0.000 0.246 74 G HA3 -0.139 3.824 3.960 0.005 0.000 0.246 74 G C 0.776 175.683 174.900 0.012 0.000 1.322 74 G CA -0.027 45.065 45.100 -0.012 0.000 0.898 74 G HN 0.380 8.670 8.290 -0.000 0.000 0.573 75 A N -1.005 121.842 122.820 0.045 0.000 2.288 75 A HA 0.468 4.791 4.320 0.005 0.000 0.216 75 A C 0.616 178.230 177.584 0.050 0.000 1.199 75 A CA 1.311 53.419 52.037 0.118 0.000 0.891 75 A CB 0.211 19.280 19.000 0.115 0.000 0.923 75 A HN 0.622 8.772 8.150 -0.000 0.000 0.500 76 D N 0.971 121.364 120.400 -0.011 0.000 2.210 76 D HA 0.537 5.180 4.640 0.005 0.000 0.249 76 D C -0.085 176.095 176.300 -0.200 0.000 1.062 76 D CA 0.063 54.024 54.000 -0.064 0.000 0.891 76 D CB 0.961 41.766 40.800 0.008 0.000 1.186 76 D HN 0.089 8.459 8.370 -0.000 0.000 0.432 77 R N 0.347 120.705 120.500 -0.236 0.000 2.698 77 R HA 0.486 4.829 4.340 0.005 0.000 0.275 77 R C -0.761 175.330 176.300 -0.348 0.000 1.001 77 R CA -0.991 54.918 56.100 -0.317 0.000 0.896 77 R CB 1.690 31.793 30.300 -0.328 0.000 1.218 77 R HN 0.333 8.603 8.270 -0.000 0.000 0.462 78 V N -0.978 118.774 119.914 -0.270 0.000 2.532 78 V HA 0.699 4.822 4.120 0.005 0.000 0.295 78 V C -0.087 175.866 176.094 -0.235 0.000 1.041 78 V CA -0.717 61.444 62.300 -0.233 0.000 0.926 78 V CB 1.891 33.658 31.823 -0.094 0.000 0.992 78 V HN 0.362 8.552 8.190 -0.000 0.000 0.457 79 V N 6.326 126.026 119.914 -0.355 0.000 2.448 79 V HA 0.683 4.806 4.120 0.005 0.000 0.295 79 V C -0.294 175.632 176.094 -0.279 0.000 1.025 79 V CA -0.274 61.735 62.300 -0.485 0.000 0.859 79 V CB 1.009 32.328 31.823 -0.840 0.000 0.988 79 V HN 0.998 9.188 8.190 -0.000 0.000 0.431 80 F N 3.016 122.901 119.950 -0.108 0.000 2.620 80 F HA 0.857 5.386 4.527 0.004 0.000 0.320 80 F C -0.322 175.581 175.800 0.173 0.000 1.069 80 F CA -1.206 56.786 58.000 -0.012 0.000 0.953 80 F CB 1.341 40.343 39.000 0.004 0.000 1.322 80 F HN 0.486 8.786 8.300 -0.000 0.000 0.479 81 N N -0.209 118.731 118.700 0.401 0.000 2.530 81 N HA 0.235 4.978 4.740 0.005 0.000 0.283 81 N C 0.437 176.220 175.510 0.454 0.000 1.238 81 N CA -0.507 52.749 53.050 0.343 0.000 0.971 81 N CB 0.606 39.207 38.487 0.189 0.000 1.195 81 N HN 0.800 9.180 8.380 -0.000 0.000 0.583 82 E N -1.231 119.191 120.200 0.369 0.000 2.219 82 E HA -0.181 4.173 4.350 0.005 0.000 0.198 82 E C 1.125 177.953 176.600 0.379 0.000 0.998 82 E CA 1.933 58.577 56.400 0.408 0.000 0.818 82 E CB -0.786 29.096 29.700 0.303 0.000 0.741 82 E HN 0.737 9.097 8.360 -0.000 0.000 0.477 83 N N 0.242 119.064 118.700 0.202 0.000 2.276 83 N HA 0.061 4.804 4.740 0.005 0.000 0.212 83 N C 0.600 176.006 175.510 -0.174 0.000 1.127 83 N CA 0.606 53.687 53.050 0.051 0.000 0.834 83 N CB -0.482 38.025 38.487 0.032 0.000 1.014 83 N HN 0.177 8.557 8.380 -0.000 0.000 0.491 84 N N -0.152 118.365 118.700 -0.304 0.000 2.754 84 N HA -0.179 4.564 4.740 0.005 0.000 0.248 84 N C -1.019 174.321 175.510 -0.283 0.000 1.093 84 N CA 0.758 53.391 53.050 -0.694 0.000 0.699 84 N CB -1.713 35.985 38.487 -1.314 0.000 1.016 84 N HN 0.833 9.213 8.380 -0.000 0.000 0.552 85 Q N 0.062 119.822 119.800 -0.067 0.000 2.282 85 Q HA 0.439 4.782 4.340 0.005 0.000 0.260 85 Q C -0.216 175.794 176.000 0.016 0.000 0.964 85 Q CA -1.068 54.716 55.803 -0.031 0.000 0.880 85 Q CB 1.755 30.497 28.738 0.007 0.000 1.286 85 Q HN 0.302 8.572 8.270 -0.000 0.000 0.445 86 L N 1.893 123.102 121.223 -0.024 0.000 2.418 86 L HA 0.167 4.510 4.340 0.005 0.000 0.274 86 L C 0.387 177.192 176.870 -0.109 0.000 1.135 86 L CA 0.704 55.514 54.840 -0.050 0.000 0.870 86 L CB 0.665 42.686 42.059 -0.063 0.000 1.154 86 L HN 0.872 9.102 8.230 -0.000 0.000 0.462 87 A N 3.675 126.338 122.820 -0.262 0.000 1.924 87 A HA 0.672 4.995 4.320 0.005 0.000 0.211 87 A C 0.915 178.113 177.584 -0.644 0.000 1.198 87 A CA 0.846 52.550 52.037 -0.554 0.000 0.657 87 A CB -0.398 17.969 19.000 -1.055 0.000 0.852 87 A HN 0.971 9.121 8.150 -0.000 0.000 0.454 88 G N -2.506 105.935 108.800 -0.598 0.000 2.322 88 G HA2 0.447 4.410 3.960 0.005 0.000 0.295 88 G HA3 0.447 4.410 3.960 0.005 0.000 0.295 88 G C -1.858 172.799 174.900 -0.405 0.000 1.369 88 G CA 0.005 44.888 45.100 -0.361 0.000 0.821 88 G HN 0.561 8.851 8.290 -0.000 0.000 0.536 89 V N 1.288 120.996 119.914 -0.343 0.000 2.407 89 V HA 0.685 4.808 4.120 0.005 0.000 0.291 89 V C 0.329 176.248 176.094 -0.291 0.000 1.018 89 V CA -0.501 61.559 62.300 -0.401 0.000 0.842 89 V CB 0.735 32.193 31.823 -0.608 0.000 0.996 89 V HN 0.915 9.105 8.190 -0.000 0.000 0.426 90 I N 1.460 121.833 120.570 -0.328 0.000 3.108 90 I HA 0.962 5.135 4.170 0.005 0.000 0.312 90 I C -0.510 175.557 176.117 -0.084 0.000 1.095 90 I CA -0.540 60.598 61.300 -0.270 0.000 1.000 90 I CB 2.709 40.429 38.000 -0.466 0.000 1.229 90 I HN 0.526 8.736 8.210 -0.000 0.000 0.454 91 T N -0.505 114.107 114.554 0.097 0.000 2.894 91 T HA 0.403 4.757 4.350 0.005 0.000 0.309 91 T C 0.094 174.860 174.700 0.109 0.000 1.208 91 T CA -0.378 61.793 62.100 0.118 0.000 1.016 91 T CB 1.244 70.152 68.868 0.067 0.000 1.192 91 T HN 0.727 8.967 8.240 -0.000 0.000 0.491 92 H N 1.587 120.674 119.070 0.029 0.000 2.535 92 H HA 0.158 4.717 4.556 0.005 0.000 0.273 92 H C 0.802 176.099 175.328 -0.051 0.000 0.983 92 H CA 0.603 56.547 56.048 -0.173 0.000 1.238 92 H CB 0.047 29.667 29.762 -0.237 0.000 1.412 92 H HN 0.480 8.760 8.280 -0.000 0.000 0.562 93 T N 0.493 115.109 114.554 0.104 0.000 2.831 93 T HA 0.228 4.582 4.350 0.005 0.000 0.291 93 T C 1.207 175.943 174.700 0.060 0.000 0.981 93 T CA 0.979 63.121 62.100 0.070 0.000 1.174 93 T CB 0.320 69.223 68.868 0.058 0.000 0.929 93 T HN 0.644 8.884 8.240 -0.000 0.000 0.532 94 G N 2.033 110.862 108.800 0.048 0.000 2.159 94 G HA2 -0.021 3.942 3.960 0.005 0.000 0.256 94 G HA3 -0.021 3.942 3.960 0.005 0.000 0.256 94 G C 0.120 175.054 174.900 0.057 0.000 0.977 94 G CA -0.088 45.040 45.100 0.046 0.000 0.652 94 G HN 1.161 9.451 8.290 -0.000 0.000 0.531 95 A N -0.112 122.746 122.820 0.064 0.000 2.355 95 A HA 0.908 5.231 4.320 0.005 0.000 0.324 95 A C 0.497 178.110 177.584 0.049 0.000 1.117 95 A CA 0.643 52.725 52.037 0.076 0.000 0.785 95 A CB 1.255 20.322 19.000 0.111 0.000 1.254 95 A HN 1.872 10.022 8.150 -0.000 0.000 0.453 96 S N 1.323 117.052 115.700 0.050 0.000 2.580 96 S HA 0.559 5.032 4.470 0.005 0.000 0.274 96 S C 1.038 175.645 174.600 0.011 0.000 1.329 96 S CA 0.337 58.553 58.200 0.027 0.000 1.036 96 S CB 0.517 63.735 63.200 0.029 0.000 0.919 96 S HN 2.662 10.972 8.310 -0.000 0.000 0.515 97 G N 2.528 111.316 108.800 -0.020 0.000 2.651 97 G HA2 -0.419 3.544 3.960 0.005 0.000 0.315 97 G HA3 -0.419 3.544 3.960 0.005 0.000 0.315 97 G C 0.711 175.536 174.900 -0.124 0.000 1.258 97 G CA 0.739 45.806 45.100 -0.053 0.000 1.002 97 G HN 1.923 10.213 8.290 -0.000 0.000 0.551 98 N N 0.730 119.363 118.700 -0.111 0.000 2.268 98 N HA 0.379 5.122 4.740 0.005 0.000 0.204 98 N C 0.750 176.232 175.510 -0.046 0.000 1.124 98 N CA 1.131 54.052 53.050 -0.215 0.000 0.838 98 N CB -0.329 38.158 38.487 -0.000 0.000 0.994 98 N HN 0.824 9.204 8.380 -0.000 0.000 0.489 99 N N -0.932 117.793 118.700 0.042 0.000 2.322 99 N HA 0.662 5.405 4.740 0.005 0.000 0.270 99 N C -0.850 174.650 175.510 -0.018 0.000 1.286 99 N CA 0.139 53.277 53.050 0.147 0.000 0.948 99 N CB 0.414 39.021 38.487 0.200 0.000 1.164 99 N HN 0.330 8.710 8.380 -0.000 0.000 0.551 100 F N -0.955 119.161 119.950 0.277 0.000 2.650 100 F HA 0.627 5.153 4.527 -0.001 0.000 0.320 100 F C -0.328 175.645 175.800 0.289 0.000 1.091 100 F CA -0.901 57.240 58.000 0.235 0.000 0.962 100 F CB 1.314 40.466 39.000 0.253 0.000 1.363 100 F HN 0.114 8.414 8.300 -0.000 0.000 0.482 101 V N -1.975 118.152 119.914 0.355 0.000 3.078 101 V HA 0.627 4.750 4.120 0.005 0.000 0.311 101 V C -0.972 175.030 176.094 -0.154 0.000 1.138 101 V CA -1.028 61.353 62.300 0.136 0.000 1.007 101 V CB 1.835 33.717 31.823 0.099 0.000 1.045 101 V HN 0.774 8.964 8.190 -0.000 0.000 0.432 102 E N 1.000 120.980 120.200 -0.367 0.000 2.343 102 E HA 0.397 4.750 4.350 0.005 0.000 0.269 102 E C -0.656 175.857 176.600 -0.146 0.000 1.047 102 E CA -0.513 55.642 56.400 -0.409 0.000 0.874 102 E CB 1.520 30.943 29.700 -0.462 0.000 1.033 102 E HN 0.838 9.198 8.360 -0.000 0.000 0.409 103 c N 2.250 120.798 118.600 -0.087 0.000 2.604 103 c HA 0.247 4.820 4.570 0.005 0.000 0.396 103 c C 1.147 175.273 174.090 0.061 0.000 1.282 103 c CA -0.443 55.904 56.329 0.029 0.000 2.292 103 c CB -0.194 42.372 42.510 0.094 0.000 2.633 103 c HN 0.760 8.990 8.230 -0.000 0.000 0.620 104 T N 0.000 114.591 114.554 0.062 0.000 3.816 104 T HA 0.000 4.353 4.350 0.005 0.000 0.228 104 T CA 0.000 62.118 62.100 0.031 0.000 1.349 104 T CB 0.000 68.872 68.868 0.007 0.000 0.612 104 T HN 0.000 8.240 8.240 -0.000 0.000 0.658