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 2oi3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSPGPNS HNSNTPGIRE AGSEDIIVVA LYDYEAIHHE DLSFQKGDQM DATA SEQUENCE VVLEESGEWW KARSLATRKE GYIPSNYVAR VDSLET 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 P HA 0.172 4.592 4.420 -0.000 0.000 0.274 2 P C -0.104 177.196 177.300 -0.000 0.000 1.237 2 P CA -0.719 62.381 63.100 -0.000 0.000 0.793 2 P CB 0.837 32.537 31.700 -0.001 0.000 0.977 3 L N -0.449 120.774 121.223 0.000 0.000 2.472 3 L HA -0.056 4.284 4.340 0.001 0.000 0.260 3 L C 0.785 177.655 176.870 -0.000 0.000 1.209 3 L CA 0.338 55.179 54.840 0.000 0.000 0.817 3 L CB 0.116 42.176 42.059 0.001 0.000 1.106 3 L HN 0.044 8.274 8.230 -0.000 0.000 0.479 4 G N -0.777 108.023 108.800 0.000 0.000 2.489 4 G HA2 0.079 4.038 3.960 -0.001 0.000 0.291 4 G HA3 0.079 4.038 3.960 -0.001 0.000 0.291 4 G C -1.776 173.125 174.900 0.001 0.000 1.487 4 G CA -0.503 44.597 45.100 -0.000 0.000 0.795 4 G HN -0.007 8.284 8.290 0.001 0.000 0.513 5 S N 1.160 116.861 115.700 0.001 0.000 2.614 5 S HA 0.285 4.758 4.470 0.004 0.000 0.265 5 S C -1.012 173.590 174.600 0.004 0.000 1.303 5 S CA -1.135 57.067 58.200 0.003 0.000 1.000 5 S CB -0.000 63.202 63.200 0.003 0.000 0.935 5 S HN -0.095 8.215 8.310 -0.000 0.000 0.551 6 P HA -0.027 4.398 4.420 0.008 0.000 0.269 6 P C -1.096 176.211 177.300 0.011 0.000 1.211 6 P CA -0.249 62.856 63.100 0.010 0.000 0.781 6 P CB 0.288 31.995 31.700 0.012 0.000 0.877 7 G N 0.420 109.228 108.800 0.013 0.000 3.148 7 G HA2 0.029 4.000 3.960 0.018 0.000 0.300 7 G HA3 0.029 3.994 3.960 0.008 0.000 0.300 7 G C -2.140 172.771 174.900 0.019 0.000 2.403 7 G CA -0.325 44.784 45.100 0.015 0.000 0.763 7 G HN 0.004 8.302 8.290 0.013 0.000 0.371 8 P HA 0.245 4.678 4.420 0.021 0.000 0.274 8 P C -0.354 176.964 177.300 0.031 0.000 1.256 8 P CA -1.004 62.114 63.100 0.029 0.000 0.795 8 P CB 0.922 32.643 31.700 0.034 0.000 1.038 9 N N -1.018 117.697 118.700 0.025 0.000 2.571 9 N HA -0.145 4.607 4.740 0.020 0.000 0.189 9 N C -0.875 174.655 175.510 0.032 0.000 1.154 9 N CA 0.629 53.693 53.050 0.023 0.000 0.907 9 N CB -0.044 38.453 38.487 0.016 0.000 0.977 9 N HN 0.174 8.567 8.380 0.021 0.000 0.449 10 S N -2.955 112.773 115.700 0.047 0.000 2.638 10 S HA 0.253 4.763 4.470 0.067 0.000 0.274 10 S C -2.005 172.667 174.600 0.120 0.000 1.157 10 S CA -0.714 57.524 58.200 0.064 0.000 0.826 10 S CB 3.048 66.269 63.200 0.036 0.000 1.139 10 S HN -0.266 7.997 8.310 0.048 0.076 0.474 11 H N 0.678 119.748 119.070 0.000 0.000 2.996 11 H HA 0.324 4.880 4.556 0.000 0.000 0.368 11 H C -2.076 173.252 175.328 0.000 0.000 1.185 11 H CA -0.405 55.644 56.048 0.000 0.000 1.160 11 H CB 2.383 32.145 29.762 0.000 0.000 1.820 11 H HN 0.853 9.208 8.280 0.125 0.000 0.547 12 N N 3.281 121.606 118.700 -0.625 0.000 2.823 12 N HA 0.269 4.871 4.740 -0.230 0.000 0.251 12 N C -2.214 173.026 175.510 -0.451 0.000 1.392 12 N CA -0.814 52.008 53.050 -0.379 0.000 0.864 12 N CB 2.943 41.324 38.487 -0.177 0.000 1.481 12 N HN 0.363 8.132 8.380 -1.019 0.000 0.508 13 S N -0.762 114.811 115.700 -0.211 0.000 2.552 13 S HA 0.504 4.896 4.470 -0.130 0.000 0.272 13 S C -1.779 172.785 174.600 -0.061 0.000 1.150 13 S CA -0.183 57.942 58.200 -0.124 0.000 0.849 13 S CB 1.885 65.043 63.200 -0.071 0.000 1.113 13 S HN 0.595 8.822 8.310 -0.139 0.000 0.458 14 N N 0.431 119.106 118.700 -0.042 0.000 2.927 14 N HA 0.392 5.120 4.740 -0.019 0.000 0.248 14 N C -1.998 173.502 175.510 -0.016 0.000 1.443 14 N CA -0.670 52.365 53.050 -0.025 0.000 0.870 14 N CB 1.262 39.734 38.487 -0.026 0.000 1.444 14 N HN 0.361 8.715 8.380 -0.043 0.000 0.519 15 T N 0.638 115.186 114.554 -0.011 0.000 2.932 15 T HA 0.172 4.519 4.350 -0.005 0.000 0.312 15 T C -1.144 173.551 174.700 -0.008 0.000 1.071 15 T CA -0.711 61.385 62.100 -0.007 0.000 1.128 15 T CB -0.318 68.547 68.868 -0.005 0.000 0.984 15 T HN 0.046 8.280 8.240 -0.010 0.000 0.549 16 P HA 0.043 4.458 4.420 -0.008 0.000 0.297 16 P C 0.766 178.063 177.300 -0.005 0.000 1.303 16 P CA -0.812 62.285 63.100 -0.006 0.000 0.753 16 P CB 0.606 32.304 31.700 -0.003 0.000 1.281 17 G N -0.931 107.866 108.800 -0.005 0.000 3.356 17 G HA2 -0.062 3.895 3.960 -0.005 0.000 0.239 17 G HA3 -0.062 3.895 3.960 -0.004 0.000 0.239 17 G C -0.594 174.303 174.900 -0.004 0.000 1.252 17 G CA -0.498 44.600 45.100 -0.004 0.000 1.611 17 G HN 0.124 8.412 8.290 -0.004 0.000 0.580 18 I N 0.266 120.834 120.570 -0.004 0.000 2.741 18 I HA -0.186 3.982 4.170 -0.003 0.000 0.288 18 I C 1.076 177.190 176.117 -0.005 0.000 1.192 18 I CA 0.003 61.301 61.300 -0.004 0.000 1.426 18 I CB -0.048 37.950 38.000 -0.003 0.000 1.367 18 I HN -0.353 7.749 8.210 -0.004 0.105 0.563 19 R N 7.997 128.494 120.500 -0.005 0.000 2.652 19 R HA 0.069 4.405 4.340 -0.006 0.000 0.272 19 R C -0.419 175.877 176.300 -0.007 0.000 1.162 19 R CA -0.626 55.470 56.100 -0.006 0.000 1.199 19 R CB 0.274 30.570 30.300 -0.006 0.000 1.166 19 R HN 0.231 8.499 8.270 -0.004 0.000 0.597 20 E N -1.215 118.980 120.200 -0.008 0.000 2.458 20 E HA 0.163 4.508 4.350 -0.008 0.000 0.278 20 E C -1.243 175.351 176.600 -0.010 0.000 1.004 20 E CA -0.652 55.743 56.400 -0.009 0.000 0.823 20 E CB 1.859 31.554 29.700 -0.008 0.000 1.396 20 E HN -0.037 8.318 8.360 -0.008 0.000 0.463 21 A N -0.658 122.155 122.820 -0.011 0.000 6.359 21 A HA -0.204 4.108 4.320 -0.013 0.000 0.256 21 A C -0.543 177.032 177.584 -0.015 0.000 2.122 21 A CA 0.943 52.972 52.037 -0.013 0.000 0.707 21 A CB -0.569 18.423 19.000 -0.014 0.000 1.048 21 A HN 0.476 8.620 8.150 -0.010 0.000 0.373 22 G N -3.143 105.646 108.800 -0.019 0.000 4.142 22 G HA2 -0.177 3.769 3.960 -0.023 0.000 0.200 22 G HA3 -0.177 3.770 3.960 -0.021 0.000 0.200 22 G C 0.922 175.805 174.900 -0.028 0.000 0.811 22 G CA 0.038 45.125 45.100 -0.022 0.000 0.855 22 G HN 0.166 8.445 8.290 -0.019 0.000 0.455 23 S N 0.778 116.463 115.700 -0.026 0.000 2.407 23 S HA -0.204 4.247 4.470 -0.031 0.000 0.235 23 S C 0.346 174.924 174.600 -0.038 0.000 1.036 23 S CA 1.860 60.042 58.200 -0.030 0.000 1.013 23 S CB 0.057 63.242 63.200 -0.025 0.000 0.820 23 S HN 0.313 8.610 8.310 -0.022 0.000 0.476 24 E N -3.590 116.588 120.200 -0.037 0.000 3.191 24 E HA 0.104 4.423 4.350 -0.052 0.000 0.192 24 E C -1.818 174.755 176.600 -0.044 0.000 0.972 24 E CA -0.446 55.929 56.400 -0.043 0.000 1.266 24 E CB 0.196 29.875 29.700 -0.035 0.000 1.076 24 E HN -0.415 7.889 8.360 -0.032 0.037 0.462 25 D N 0.621 120.995 120.400 -0.045 0.000 2.364 25 D HA 0.278 4.892 4.640 -0.044 0.000 0.251 25 D C -1.311 174.961 176.300 -0.048 0.000 1.282 25 D CA -0.265 53.710 54.000 -0.042 0.000 0.927 25 D CB 1.534 42.316 40.800 -0.030 0.000 1.267 25 D HN -0.591 7.752 8.370 -0.045 0.000 0.531 26 I N 4.190 124.721 120.570 -0.065 0.000 2.472 26 I HA -0.055 4.073 4.170 -0.069 0.000 0.305 26 I C -1.306 174.785 176.117 -0.043 0.000 1.196 26 I CA -0.540 60.714 61.300 -0.075 0.000 1.613 26 I CB -1.931 35.984 38.000 -0.141 0.000 1.501 26 I HN 0.167 8.332 8.210 -0.074 0.000 0.754 27 I N 8.555 129.107 120.570 -0.031 0.000 2.576 27 I HA -0.020 4.315 4.170 -0.019 -0.176 0.288 27 I C -0.178 175.933 176.117 -0.010 0.000 1.126 27 I CA -0.987 60.301 61.300 -0.020 0.000 1.362 27 I CB -2.241 35.748 38.000 -0.019 0.000 1.419 27 I HN 0.053 8.215 8.210 -0.034 0.028 0.533 28 V N 8.503 128.417 119.914 -0.001 0.000 3.211 28 V HA 0.634 4.917 4.120 0.015 -0.155 0.319 28 V C -1.333 174.737 176.094 -0.041 0.000 1.096 28 V CA -2.241 60.062 62.300 0.005 0.000 1.029 28 V CB 3.226 35.087 31.823 0.063 0.000 1.137 28 V HN 0.803 8.989 8.190 -0.007 0.000 0.453 29 V N 0.657 120.532 119.914 -0.064 0.000 2.735 29 V HA 0.490 4.750 4.120 -0.082 -0.189 0.310 29 V C -2.152 173.853 176.094 -0.147 0.000 1.061 29 V CA -3.703 58.544 62.300 -0.089 0.000 0.913 29 V CB 4.272 36.055 31.823 -0.067 0.000 1.005 29 V HN 0.697 8.744 8.190 -0.052 0.112 0.428 30 A N 6.193 128.924 122.820 -0.148 0.000 2.491 30 A HA 0.136 4.487 4.320 -0.189 -0.144 0.261 30 A C 0.660 178.143 177.584 -0.168 0.000 1.101 30 A CA 0.050 52.021 52.037 -0.110 0.000 0.772 30 A CB 0.145 19.241 19.000 0.159 0.000 1.043 30 A HN 0.648 8.625 8.150 -0.101 0.112 0.501 31 L N 3.403 124.387 121.223 -0.399 0.000 2.093 31 L HA -0.206 3.809 4.340 -0.542 0.000 0.208 31 L C -0.421 175.883 176.870 -0.943 0.000 1.085 31 L CA 2.685 57.019 54.840 -0.844 0.000 0.755 31 L CB 0.228 41.433 42.059 -1.422 0.000 0.904 31 L HN 0.592 8.478 8.230 -0.365 0.125 0.435 32 Y N -6.793 113.461 120.300 -0.077 0.000 2.615 32 Y HA 0.118 4.623 4.550 -0.075 0.000 0.341 32 Y C -1.476 174.504 175.900 0.133 0.000 1.089 32 Y CA -2.553 55.472 58.100 -0.125 0.000 1.049 32 Y CB 2.202 40.323 38.460 -0.565 0.000 1.296 32 Y HN -0.823 7.167 8.280 -0.484 0.000 0.470 33 D N -0.138 120.415 120.400 0.254 0.000 2.390 33 D HA -0.128 4.669 4.640 0.182 -0.048 0.249 33 D C -1.660 174.768 176.300 0.213 0.000 1.144 33 D CA 1.243 55.356 54.000 0.188 0.000 0.880 33 D CB 0.339 41.199 40.800 0.100 0.000 1.182 33 D HN 0.016 8.510 8.370 0.207 0.000 0.451 34 Y N 3.429 123.555 120.300 -0.290 0.000 2.457 34 Y HA 0.189 4.623 4.550 -0.194 0.000 0.343 34 Y C -2.399 173.228 175.900 -0.454 0.000 0.994 34 Y CA -0.670 57.128 58.100 -0.504 0.000 1.031 34 Y CB 4.281 41.967 38.460 -1.290 0.000 1.246 34 Y HN 0.495 8.519 8.280 -0.249 0.106 0.449 35 E N 7.489 127.059 120.200 -1.050 0.000 3.935 35 E HA 0.116 4.192 4.350 -0.457 0.000 0.226 35 E C -1.659 174.510 176.600 -0.718 0.000 1.220 35 E CA -1.505 54.508 56.400 -0.646 0.000 1.226 35 E CB 0.512 30.002 29.700 -0.350 0.000 1.237 35 E HN 0.357 7.968 8.360 -1.249 0.000 0.417 36 A N 0.508 122.826 122.820 -0.837 0.000 1.852 36 A HA -0.292 3.895 4.320 -0.221 0.000 0.247 36 A C -0.295 177.043 177.584 -0.409 0.000 1.259 36 A CA 1.033 52.825 52.037 -0.409 0.000 0.749 36 A CB -1.697 17.242 19.000 -0.101 0.000 1.176 36 A HN 0.266 7.930 8.150 -0.810 0.000 0.290 37 I N -1.418 118.827 120.570 -0.542 0.000 2.248 37 I HA -0.391 3.611 4.170 -0.281 0.000 0.248 37 I C 0.815 176.768 176.117 -0.275 0.000 1.107 37 I CA 1.805 62.878 61.300 -0.379 0.000 1.373 37 I CB 0.310 38.150 38.000 -0.266 0.000 1.055 37 I HN -0.320 7.471 8.210 -0.699 0.000 0.418 38 H N -4.748 114.295 119.070 -0.046 0.000 2.941 38 H HA 0.263 4.792 4.556 -0.045 0.000 0.344 38 H C -1.941 173.326 175.328 -0.101 0.000 1.235 38 H CA -2.327 53.660 56.048 -0.102 0.000 1.149 38 H CB 1.216 30.855 29.762 -0.205 0.000 1.885 38 H HN -0.673 7.048 8.280 -0.885 0.027 0.558 39 H N -0.946 118.186 119.070 0.103 0.000 2.745 39 H HA -0.139 4.442 4.556 0.042 0.000 0.373 39 H C -0.321 175.056 175.328 0.082 0.000 1.226 39 H CA 0.521 56.605 56.048 0.059 0.000 1.435 39 H CB 0.644 30.426 29.762 0.034 0.000 1.461 39 H HN -0.104 8.204 8.280 0.047 0.000 0.616 40 E N 0.221 120.585 120.200 0.274 0.000 2.230 40 E HA -0.322 4.169 4.350 0.235 0.000 0.206 40 E C -2.173 174.593 176.600 0.277 0.000 1.309 40 E CA 0.883 57.446 56.400 0.271 0.000 0.697 40 E CB -0.329 29.579 29.700 0.346 0.000 1.146 40 E HN 0.475 8.998 8.360 0.271 0.000 0.363 41 D N -3.261 117.274 120.400 0.225 0.000 2.732 41 D HA 0.321 5.324 4.640 0.365 -0.144 0.229 41 D C -0.732 175.730 176.300 0.269 0.000 1.152 41 D CA -0.844 53.335 54.000 0.298 0.000 0.854 41 D CB 3.483 44.488 40.800 0.342 0.000 1.590 41 D HN -0.424 8.054 8.370 0.179 0.000 0.468 42 L N 1.680 123.100 121.223 0.328 0.000 2.461 42 L HA 0.015 4.491 4.340 0.226 0.000 0.272 42 L C -0.369 176.738 176.870 0.395 0.000 1.197 42 L CA 0.652 55.692 54.840 0.333 0.000 0.836 42 L CB 1.191 43.478 42.059 0.380 0.000 1.105 42 L HN 0.583 8.933 8.230 0.383 0.109 0.477 43 S N 2.055 117.893 115.700 0.231 0.000 2.474 43 S HA 0.269 4.814 4.470 -0.034 -0.096 0.321 43 S C -0.976 173.709 174.600 0.142 0.000 1.080 43 S CA -0.706 57.531 58.200 0.062 0.000 1.106 43 S CB 0.911 64.079 63.200 -0.055 0.000 0.984 43 S HN 0.112 8.535 8.310 0.187 0.000 0.464 44 F N 1.768 121.844 119.950 0.210 0.000 2.661 44 F HA 0.442 5.037 4.527 0.113 0.000 0.347 44 F C -2.289 173.606 175.800 0.158 0.000 1.086 44 F CA -2.621 55.474 58.000 0.159 0.000 1.016 44 F CB 1.733 40.824 39.000 0.151 0.000 1.368 44 F HN -0.522 7.379 8.300 -0.666 0.000 0.505 45 Q N -2.257 117.766 119.800 0.373 0.000 2.399 45 Q HA 0.202 4.730 4.340 0.174 -0.084 0.276 45 Q C -0.737 175.434 176.000 0.284 0.000 1.098 45 Q CA -1.814 54.133 55.803 0.239 0.000 0.827 45 Q CB 4.272 33.092 28.738 0.137 0.000 1.386 45 Q HN 0.134 8.660 8.270 0.427 0.000 0.443 46 K N 2.504 123.021 120.400 0.195 0.000 2.466 46 K HA -0.664 3.862 4.320 0.118 -0.136 0.278 46 K C 0.975 177.620 176.600 0.075 0.000 1.048 46 K CA 1.874 58.232 56.287 0.118 0.000 1.088 46 K CB -0.441 32.106 32.500 0.078 0.000 0.884 46 K HN 0.364 9.123 8.250 0.157 -0.415 0.478 47 G N 6.273 115.096 108.800 0.039 0.000 2.157 47 G HA2 -0.506 3.448 3.960 -0.011 0.000 0.248 47 G HA3 -0.506 3.466 3.960 0.019 0.000 0.248 47 G C -0.815 174.106 174.900 0.034 0.000 0.979 47 G CA -0.236 44.875 45.100 0.018 0.000 0.650 47 G HN 0.753 8.935 8.290 0.018 0.119 0.529 48 D N 1.901 122.344 120.400 0.071 0.000 2.346 48 D HA -0.087 4.586 4.640 0.054 0.000 0.260 48 D C -0.764 175.536 176.300 -0.001 0.000 1.252 48 D CA 0.256 54.294 54.000 0.064 0.000 0.895 48 D CB 0.769 41.655 40.800 0.143 0.000 1.097 48 D HN -0.061 8.324 8.370 0.113 0.053 0.489 49 Q N 4.089 123.885 119.800 -0.007 0.000 2.373 49 Q HA 0.265 4.754 4.340 -0.048 -0.177 0.255 49 Q C -0.074 175.908 176.000 -0.030 0.000 0.980 49 Q CA 1.066 56.852 55.803 -0.027 0.000 0.882 49 Q CB 1.395 30.123 28.738 -0.017 0.000 1.249 49 Q HN 0.436 8.711 8.270 0.008 0.000 0.438 50 M N 1.000 120.570 119.600 -0.049 0.000 2.324 50 M HA 0.378 5.098 4.480 -0.023 -0.254 0.288 50 M C -1.548 174.737 176.300 -0.025 0.000 1.097 50 M CA -0.522 54.752 55.300 -0.043 0.000 0.928 50 M CB 4.426 36.971 32.600 -0.092 0.000 1.648 50 M HN 0.858 9.004 8.290 -0.052 0.113 0.460 51 V N 5.358 125.262 119.914 -0.017 0.000 2.381 51 V HA -0.036 4.220 4.120 -0.021 -0.148 0.257 51 V C -0.417 175.670 176.094 -0.012 0.000 1.057 51 V CA 0.665 62.954 62.300 -0.017 0.000 1.013 51 V CB -1.043 30.770 31.823 -0.017 0.000 1.069 51 V HN 0.799 8.981 8.190 -0.013 0.000 0.484 52 V N 8.795 128.705 119.914 -0.008 0.000 2.655 52 V HA -0.194 4.106 4.120 0.043 -0.155 0.300 52 V C -0.478 175.590 176.094 -0.043 0.000 1.044 52 V CA 2.294 64.594 62.300 -0.001 0.000 1.095 52 V CB 0.030 31.843 31.823 -0.016 0.000 0.952 52 V HN 0.726 8.804 8.190 -0.014 0.103 0.485 53 L N 4.758 125.964 121.223 -0.028 0.000 2.694 53 L HA 0.257 4.572 4.340 -0.042 0.000 0.228 53 L C 0.011 176.864 176.870 -0.028 0.000 1.048 53 L CA 0.304 55.125 54.840 -0.032 0.000 0.887 53 L CB 1.232 43.275 42.059 -0.026 0.000 1.265 53 L HN 0.777 8.900 8.230 0.008 0.112 0.492 54 E N -2.108 118.095 120.200 0.006 0.000 2.293 54 E HA 0.237 4.566 4.350 -0.035 0.000 0.270 54 E C -1.916 174.667 176.600 -0.028 0.000 0.879 54 E CA -1.338 55.072 56.400 0.017 0.000 0.756 54 E CB 3.486 33.257 29.700 0.119 0.000 1.208 54 E HN -0.809 7.576 8.360 0.042 0.000 0.428 55 E N 3.763 123.868 120.200 -0.158 0.000 2.642 55 E HA 0.196 4.262 4.350 -0.472 0.000 0.284 55 E C -1.406 175.117 176.600 -0.129 0.000 1.039 55 E CA 0.122 56.268 56.400 -0.424 0.000 0.777 55 E CB 0.658 29.818 29.700 -0.900 0.000 1.473 55 E HN 0.426 8.721 8.360 -0.108 0.000 0.388 56 S N 4.986 120.734 115.700 0.081 0.000 3.101 56 S HA 0.296 4.798 4.470 0.054 0.000 0.252 56 S C -0.511 174.183 174.600 0.157 0.000 0.920 56 S CA 0.324 58.582 58.200 0.096 0.000 1.158 56 S CB 0.650 63.895 63.200 0.076 0.000 1.125 56 S HN 0.621 9.060 8.310 0.215 0.000 0.608 57 G N 1.354 110.311 108.800 0.261 0.000 2.340 57 G HA2 -0.015 4.056 3.960 0.185 0.000 0.299 57 G HA3 -0.015 4.084 3.960 0.232 0.000 0.299 57 G C -1.245 173.846 174.900 0.318 0.000 1.291 57 G CA 0.124 45.376 45.100 0.254 0.000 0.841 57 G HN -0.529 7.975 8.290 0.356 0.000 0.500 58 E N -0.910 119.411 120.200 0.202 0.000 2.418 58 E HA -0.080 4.234 4.350 -0.059 0.000 0.197 58 E C -0.553 175.876 176.600 -0.284 0.000 1.026 58 E CA 1.164 57.553 56.400 -0.017 0.000 0.862 58 E CB 0.739 30.418 29.700 -0.035 0.000 0.799 58 E HN 0.083 8.573 8.360 0.215 0.000 0.518 59 W N -1.330 119.944 121.300 -0.043 0.000 2.702 59 W HA 0.373 5.060 4.660 -0.221 -0.159 0.331 59 W C -1.106 175.585 176.519 0.287 0.000 1.049 59 W CA -1.226 56.099 57.345 -0.033 0.000 1.230 59 W CB 2.171 31.631 29.460 -0.001 0.000 1.408 59 W HN -0.507 7.882 8.180 0.426 0.047 0.492 60 W N 1.401 122.892 121.300 0.319 0.000 2.702 60 W HA 0.556 5.467 4.660 0.246 -0.102 0.331 60 W C -0.598 176.097 176.519 0.293 0.000 1.049 60 W CA -3.774 53.717 57.345 0.243 0.000 1.230 60 W CB 2.420 31.930 29.460 0.084 0.000 1.408 60 W HN 1.050 9.409 8.180 0.299 0.000 0.492 61 K N 2.875 123.536 120.400 0.435 0.000 2.350 61 K HA 0.032 4.395 4.320 -0.164 -0.142 0.279 61 K C -1.451 175.185 176.600 0.060 0.000 1.027 61 K CA 0.634 56.936 56.287 0.026 0.000 0.969 61 K CB 1.158 33.557 32.500 -0.169 0.000 0.954 61 K HN 0.242 8.740 8.250 0.413 0.000 0.474 62 A N 4.243 127.068 122.820 0.009 0.000 2.593 62 A HA 0.794 5.275 4.320 0.010 -0.156 0.290 62 A C -2.959 174.621 177.584 -0.006 0.000 1.126 62 A CA -1.253 50.792 52.037 0.015 0.000 0.695 62 A CB 4.632 23.653 19.000 0.036 0.000 1.290 62 A HN 1.135 9.158 8.150 -0.035 0.106 0.414 63 R N -0.327 120.171 120.500 -0.004 0.000 2.476 63 R HA 0.723 5.255 4.340 0.017 -0.182 0.305 63 R C -0.647 175.659 176.300 0.010 0.000 0.965 63 R CA -2.354 53.750 56.100 0.006 0.000 0.867 63 R CB 3.432 33.730 30.300 -0.002 0.000 1.176 63 R HN 0.691 8.836 8.270 -0.007 0.121 0.447 64 S N 8.421 124.141 115.700 0.033 0.000 2.887 64 S HA -0.213 4.506 4.470 0.028 -0.232 0.337 64 S C 0.405 175.021 174.600 0.027 0.000 1.209 64 S CA 2.152 60.377 58.200 0.041 0.000 1.186 64 S CB -0.397 62.852 63.200 0.081 0.000 0.925 64 S HN 0.532 8.873 8.310 0.051 0.000 0.522 65 L N 5.295 126.527 121.223 0.014 0.000 2.478 65 L HA -0.130 4.214 4.340 0.007 0.000 0.223 65 L C -0.587 176.291 176.870 0.013 0.000 1.140 65 L CA 1.129 55.974 54.840 0.008 0.000 0.842 65 L CB -0.702 41.356 42.059 -0.001 0.000 0.953 65 L HN 0.751 8.867 8.230 0.008 0.119 0.452 66 A N -3.510 119.323 122.820 0.022 0.000 2.081 66 A HA 0.059 4.391 4.320 0.019 0.000 0.214 66 A C 0.557 178.157 177.584 0.028 0.000 1.158 66 A CA 1.759 53.811 52.037 0.025 0.000 0.724 66 A CB 0.762 19.782 19.000 0.032 0.000 0.826 66 A HN 0.043 8.156 8.150 0.028 0.054 0.463 67 T N -5.211 109.363 114.554 0.032 0.000 3.186 67 T HA 0.157 4.524 4.350 0.028 0.000 0.292 67 T C 0.088 174.806 174.700 0.031 0.000 0.915 67 T CA -0.584 61.536 62.100 0.034 0.000 0.902 67 T CB 2.375 71.270 68.868 0.046 0.000 1.192 67 T HN -0.743 7.408 8.240 0.036 0.110 0.563 68 R N -2.699 117.818 120.500 0.027 0.000 3.627 68 R HA -0.455 3.977 4.340 0.019 -0.080 0.281 68 R C -0.713 175.602 176.300 0.026 0.000 1.140 68 R CA 1.647 57.760 56.100 0.022 0.000 0.761 68 R CB -3.090 27.219 30.300 0.015 0.000 1.181 68 R HN 0.179 8.466 8.270 0.028 0.000 0.472 69 K N -0.449 119.975 120.400 0.039 0.000 2.202 69 K HA 0.013 4.357 4.320 0.040 0.000 0.264 69 K C -1.174 175.453 176.600 0.046 0.000 1.010 69 K CA -0.155 56.161 56.287 0.048 0.000 0.940 69 K CB 1.213 33.755 32.500 0.071 0.000 0.983 69 K HN -0.398 7.842 8.250 0.045 0.037 0.475 70 E N -1.851 118.373 120.200 0.039 0.000 2.367 70 E HA 0.810 5.351 4.350 0.017 -0.181 0.273 70 E C -0.685 175.926 176.600 0.019 0.000 0.903 70 E CA -1.607 54.802 56.400 0.016 0.000 0.764 70 E CB 4.191 33.882 29.700 -0.016 0.000 1.252 70 E HN 0.006 8.390 8.360 0.040 0.000 0.446 71 G N -0.793 107.994 108.800 -0.022 0.000 2.316 71 G HA2 0.180 4.079 3.960 -0.102 0.000 0.296 71 G HA3 0.180 4.279 3.960 0.091 -0.084 0.296 71 G C -2.598 172.240 174.900 -0.104 0.000 1.399 71 G CA 0.425 45.505 45.100 -0.033 0.000 0.833 71 G HN 0.398 8.661 8.290 -0.045 0.000 0.565 72 Y N -0.828 119.583 120.300 0.184 0.000 2.379 72 Y HA 0.263 5.134 4.550 0.236 -0.179 0.337 72 Y C 0.378 176.472 175.900 0.323 0.000 1.238 72 Y CA 1.512 59.756 58.100 0.239 0.000 1.405 72 Y CB 1.006 39.591 38.460 0.209 0.000 1.310 72 Y HN -0.325 8.024 8.280 0.115 0.000 0.569 73 I N -7.742 113.128 120.570 0.500 0.000 2.913 73 I HA 0.597 5.012 4.170 0.408 0.000 0.302 73 I C -2.599 173.526 176.117 0.012 0.000 1.246 73 I CA -3.633 57.850 61.300 0.306 0.000 1.010 73 I CB 3.466 41.501 38.000 0.059 0.000 1.259 73 I HN 0.915 9.329 8.210 0.520 0.108 0.434 74 P HA 0.368 3.706 4.420 -1.802 0.000 0.282 74 P C 0.682 177.464 177.300 -0.863 0.000 1.274 74 P CA -0.891 61.476 63.100 -1.222 0.000 0.770 74 P CB 0.033 30.832 31.700 -1.503 0.000 0.867 75 S N 5.907 120.947 115.700 -1.101 0.000 2.423 75 S HA -0.382 3.189 4.470 -1.498 0.000 0.231 75 S C 1.401 175.599 174.600 -0.670 0.000 1.014 75 S CA 3.725 61.142 58.200 -1.304 0.000 0.965 75 S CB -0.526 61.558 63.200 -1.860 0.000 0.785 75 S HN 0.614 8.216 8.310 -1.179 0.000 0.495 76 N N 1.321 119.756 118.700 -0.442 0.000 2.381 76 N HA -0.283 4.375 4.740 -0.137 0.000 0.182 76 N C -0.055 175.510 175.510 0.092 0.000 1.025 76 N CA 2.119 55.086 53.050 -0.138 0.000 0.888 76 N CB -1.288 37.150 38.487 -0.082 0.000 0.965 76 N HN 0.265 8.275 8.380 -0.578 0.024 0.438 77 Y N -1.996 118.193 120.300 -0.185 0.000 2.461 77 Y HA 0.094 4.795 4.550 0.252 0.000 0.277 77 Y C -1.215 174.554 175.900 -0.219 0.000 1.182 77 Y CA 0.504 58.597 58.100 -0.011 0.000 1.276 77 Y CB 0.303 38.819 38.460 0.094 0.000 1.087 77 Y HN -0.674 7.437 8.280 -0.035 0.148 0.519 78 V N -2.163 117.642 119.914 -0.183 0.000 3.264 78 V HA 0.641 4.794 4.120 -0.234 -0.174 0.294 78 V C -1.938 174.059 176.094 -0.162 0.000 1.429 78 V CA -2.154 60.010 62.300 -0.227 0.000 1.053 78 V CB 4.816 36.455 31.823 -0.307 0.000 1.128 78 V HN -0.792 7.201 8.190 -0.178 0.090 0.452 79 A N 1.173 123.946 122.820 -0.079 0.000 2.547 79 A HA 0.307 4.655 4.320 0.046 0.000 0.298 79 A C -1.793 175.806 177.584 0.026 0.000 1.062 79 A CA -0.294 51.737 52.037 -0.009 0.000 0.748 79 A CB 2.744 21.704 19.000 -0.067 0.000 1.288 79 A HN 0.616 8.709 8.150 -0.095 0.000 0.396 80 R N 3.725 124.266 120.500 0.069 0.000 2.538 80 R HA -0.220 4.299 4.340 0.037 -0.157 0.282 80 R C 1.466 177.768 176.300 0.004 0.000 1.009 80 R CA 0.958 57.080 56.100 0.037 0.000 1.063 80 R CB -0.021 30.299 30.300 0.032 0.000 0.945 80 R HN 0.473 8.807 8.270 0.106 0.000 0.414 81 V N 4.689 124.599 119.914 -0.006 0.000 2.469 81 V HA -0.360 3.750 4.120 -0.017 0.000 0.251 81 V C 1.160 177.247 176.094 -0.011 0.000 1.064 81 V CA 3.653 65.945 62.300 -0.013 0.000 1.066 81 V CB 0.320 32.134 31.823 -0.015 0.000 0.667 81 V HN 0.884 8.959 8.190 -0.006 0.112 0.461 82 D N -1.043 119.351 120.400 -0.010 0.000 2.350 82 D HA -0.142 4.491 4.640 -0.011 0.000 0.216 82 D C 0.703 176.999 176.300 -0.006 0.000 0.968 82 D CA 2.146 56.140 54.000 -0.010 0.000 0.894 82 D CB 0.121 40.913 40.800 -0.014 0.000 0.909 82 D HN 0.167 8.515 8.370 -0.011 0.015 0.520 83 S N -2.316 113.382 115.700 -0.003 0.000 2.730 83 S HA 0.086 4.556 4.470 -0.000 0.000 0.244 83 S C -0.462 174.136 174.600 -0.004 0.000 1.022 83 S CA -0.212 57.988 58.200 0.001 0.000 1.014 83 S CB 0.460 63.667 63.200 0.011 0.000 0.963 83 S HN -0.410 7.691 8.310 -0.003 0.208 0.540 84 L N 1.640 122.857 121.223 -0.010 0.000 2.475 84 L HA 0.083 4.412 4.340 -0.019 0.000 0.253 84 L C 0.496 177.359 176.870 -0.011 0.000 1.198 84 L CA 0.298 55.129 54.840 -0.015 0.000 0.814 84 L CB 0.691 42.738 42.059 -0.019 0.000 1.134 84 L HN -0.810 7.414 8.230 -0.010 0.000 0.478 85 E N 0.523 120.715 120.200 -0.012 0.000 2.511 85 E HA 0.140 4.486 4.350 -0.007 0.000 0.214 85 E C -0.783 175.812 176.600 -0.008 0.000 1.062 85 E CA -0.336 56.058 56.400 -0.009 0.000 1.213 85 E CB -0.237 29.459 29.700 -0.007 0.000 1.214 85 E HN 0.466 8.816 8.360 -0.016 0.000 0.441 86 T N 0.000 114.548 114.554 -0.009 0.000 3.816 86 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 86 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 86 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 86 T HN 0.000 8.148 8.240 -0.010 0.086 0.658