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 2l2d_1_A DATA FIRST_RESID 11 DATA SEQUENCE SAECWAALLH DPMTLDMDAV LSDFVRSTGA EPGLARDLLE GKNWDLTAAL DATA SEQUENCE SDYEQLRQVH TANLPHVFNE GRG 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 11 S HA 0.000 4.413 4.470 -0.095 0.000 0.000 11 S C 0.000 174.678 174.600 0.129 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.001 0.000 0.000 11 S CB 0.000 63.203 63.200 0.005 0.000 0.000 12 A N 3.369 126.230 122.820 0.068 0.000 2.393 12 A HA 0.394 4.950 4.320 0.394 0.000 0.306 12 A C -0.368 177.285 177.584 0.115 0.000 1.050 12 A CA 0.268 52.417 52.037 0.186 0.000 0.724 12 A CB 1.575 20.648 19.000 0.122 0.000 1.248 12 A HN 0.301 8.441 8.150 -0.017 0.000 0.424 13 E N -0.622 119.725 120.200 0.244 0.000 3.170 13 E HA -0.400 4.102 4.350 0.253 0.000 0.284 13 E C -0.217 176.416 176.600 0.056 0.000 0.967 13 E CA 1.397 57.900 56.400 0.173 0.000 0.919 13 E CB -1.223 28.528 29.700 0.086 0.000 1.469 13 E HN 0.639 9.238 8.360 0.398 0.000 0.444 14 C N -2.543 116.659 119.300 -0.164 0.000 2.435 14 C HA -0.166 4.117 4.460 -0.295 0.000 0.279 14 C C 1.709 176.483 174.990 -0.360 0.000 1.321 14 C CA 1.111 59.843 59.018 -0.478 0.000 1.752 14 C CB -1.207 25.908 27.740 -1.041 0.000 1.959 14 C HN 0.159 8.222 8.230 -0.176 0.061 0.500 15 W N 0.004 121.307 121.300 0.006 0.000 2.651 15 W HA 0.017 4.681 4.660 0.006 0.000 0.311 15 W C 1.081 177.605 176.519 0.008 0.000 1.114 15 W CA 1.884 59.233 57.345 0.007 0.000 1.490 15 W CB -0.453 29.012 29.460 0.007 0.000 1.182 15 W HN -0.224 8.121 8.180 0.325 0.031 0.495 16 A N -1.389 121.619 122.820 0.314 0.000 1.594 16 A HA 0.043 4.439 4.320 0.127 0.000 0.200 16 A C -1.093 176.578 177.584 0.145 0.000 1.674 16 A CA 0.178 52.318 52.037 0.171 0.000 1.272 16 A CB 0.051 19.133 19.000 0.137 0.000 1.157 16 A HN -0.571 7.842 8.150 0.439 0.000 0.486 17 A N 0.252 123.163 122.820 0.151 0.000 1.758 17 A HA -0.083 4.290 4.320 0.087 0.000 0.226 17 A C -0.878 176.752 177.584 0.078 0.000 1.327 17 A CA 0.039 52.140 52.037 0.107 0.000 0.681 17 A CB -0.461 18.609 19.000 0.118 0.000 1.173 17 A HN -0.090 8.163 8.150 0.172 0.000 0.234 18 L N 3.394 124.652 121.223 0.059 0.000 2.617 18 L HA 0.061 4.438 4.340 0.063 0.000 0.282 18 L C -0.918 175.987 176.870 0.059 0.000 1.174 18 L CA 0.734 55.607 54.840 0.054 0.000 1.016 18 L CB -1.604 40.477 42.059 0.036 0.000 1.337 18 L HN 0.072 8.330 8.230 0.047 0.000 0.460 19 L N 5.202 126.472 121.223 0.079 0.000 2.271 19 L HA 0.320 4.707 4.340 0.078 0.000 0.265 19 L C 0.713 177.679 176.870 0.160 0.000 1.013 19 L CA -0.693 54.205 54.840 0.097 0.000 0.820 19 L CB 0.885 42.996 42.059 0.087 0.000 1.352 19 L HN -0.094 8.186 8.230 0.083 0.000 0.443 20 H N -1.565 117.520 119.070 0.026 0.000 3.641 20 H HA -0.305 4.266 4.556 0.025 0.000 0.193 20 H C -1.477 173.869 175.328 0.030 0.000 1.013 20 H CA 0.511 56.576 56.048 0.028 0.000 1.212 20 H CB -1.077 28.703 29.762 0.030 0.000 1.089 20 H HN 0.265 8.642 8.280 0.161 0.000 0.339 21 D N -0.631 119.768 120.400 -0.002 0.000 2.280 21 D HA 0.236 4.818 4.640 -0.096 0.000 0.236 21 D C -0.536 175.743 176.300 -0.035 0.000 1.082 21 D CA -2.626 51.348 54.000 -0.042 0.000 0.834 21 D CB 1.703 42.503 40.800 -0.000 0.000 1.100 21 D HN -0.184 8.141 8.370 0.052 0.076 0.486 22 P HA -0.043 4.361 4.420 -0.027 0.000 0.215 22 P C -0.829 176.458 177.300 -0.022 0.000 1.157 22 P CA 1.202 64.281 63.100 -0.035 0.000 0.863 22 P CB 0.466 32.141 31.700 -0.043 0.000 0.787 23 M N -7.958 111.628 119.600 -0.022 0.000 1.465 23 M HA -0.071 4.401 4.480 -0.012 0.000 0.172 23 M C -1.191 175.101 176.300 -0.015 0.000 1.045 23 M CA 1.195 56.485 55.300 -0.017 0.000 0.720 23 M CB 0.487 33.075 32.600 -0.020 0.000 1.652 23 M HN -0.561 7.713 8.290 -0.027 0.000 0.631 24 T N -0.028 114.515 114.554 -0.019 0.000 3.602 24 T HA 0.102 4.448 4.350 -0.006 0.000 0.287 24 T C -1.485 173.207 174.700 -0.013 0.000 0.967 24 T CA 0.641 62.734 62.100 -0.013 0.000 1.111 24 T CB 1.349 70.208 68.868 -0.014 0.000 1.156 24 T HN -0.400 7.825 8.240 -0.025 0.000 0.470 25 L N 0.341 121.548 121.223 -0.026 0.000 2.902 25 L HA 0.251 4.581 4.340 -0.016 0.000 0.261 25 L C -2.469 174.364 176.870 -0.062 0.000 0.928 25 L CA 0.924 55.748 54.840 -0.028 0.000 1.024 25 L CB 1.727 43.779 42.059 -0.011 0.000 1.629 25 L HN -0.730 7.480 8.230 -0.034 0.000 0.478 26 D N 4.284 124.647 120.400 -0.062 0.000 2.505 26 D HA 0.269 4.835 4.640 -0.122 0.000 0.250 26 D C 0.482 176.719 176.300 -0.104 0.000 1.164 26 D CA -0.771 53.174 54.000 -0.091 0.000 0.870 26 D CB 1.448 42.211 40.800 -0.062 0.000 1.160 26 D HN -0.083 8.263 8.370 -0.039 0.000 0.549 27 M N 5.276 124.728 119.600 -0.248 0.000 2.106 27 M HA -0.453 3.816 4.480 -0.351 0.000 0.259 27 M C 1.334 177.575 176.300 -0.098 0.000 1.068 27 M CA 4.342 59.386 55.300 -0.427 0.000 1.100 27 M CB 0.129 32.148 32.600 -0.969 0.000 1.351 27 M HN 0.442 8.559 8.290 -0.288 0.000 0.404 28 D N -1.539 118.814 120.400 -0.078 0.000 2.149 28 D HA -0.207 4.462 4.640 0.048 0.000 0.201 28 D C 1.492 177.821 176.300 0.048 0.000 0.972 28 D CA 3.262 57.267 54.000 0.008 0.000 0.835 28 D CB -0.074 40.715 40.800 -0.019 0.000 0.966 28 D HN -0.290 8.067 8.370 -0.126 -0.062 0.476 29 A N -0.256 122.579 122.820 0.024 0.000 1.898 29 A HA -0.148 4.192 4.320 0.034 0.000 0.216 29 A C 2.225 179.849 177.584 0.067 0.000 1.181 29 A CA 3.007 55.062 52.037 0.030 0.000 0.620 29 A CB -0.426 18.569 19.000 -0.008 0.000 0.819 29 A HN -0.446 7.947 8.150 -0.008 -0.247 0.442 30 V N -1.293 118.683 119.914 0.103 0.000 2.427 30 V HA -0.495 3.698 4.120 0.122 0.000 0.248 30 V C 1.896 178.127 176.094 0.229 0.000 1.051 30 V CA 4.060 66.465 62.300 0.175 0.000 1.048 30 V CB -0.038 31.945 31.823 0.268 0.000 0.666 30 V HN -0.011 8.229 8.190 0.082 0.000 0.456 31 L N 0.044 121.422 121.223 0.257 0.000 2.005 31 L HA -0.341 4.110 4.340 0.185 0.000 0.207 31 L C 1.457 178.437 176.870 0.183 0.000 1.072 31 L CA 3.452 58.429 54.840 0.227 0.000 0.744 31 L CB -0.574 41.632 42.059 0.244 0.000 0.895 31 L HN -0.208 8.071 8.230 0.251 0.102 0.433 32 S N -2.150 113.633 115.700 0.138 0.000 2.368 32 S HA -0.376 4.151 4.470 0.094 0.000 0.225 32 S C 2.271 176.935 174.600 0.106 0.000 1.030 32 S CA 3.531 61.793 58.200 0.103 0.000 0.999 32 S CB -0.463 62.781 63.200 0.073 0.000 0.844 32 S HN -0.261 8.126 8.310 0.128 0.000 0.459 33 D N 1.462 121.938 120.400 0.127 0.000 2.117 33 D HA -0.254 4.451 4.640 0.108 0.000 0.198 33 D C 1.831 178.202 176.300 0.117 0.000 0.982 33 D CA 3.175 57.256 54.000 0.134 0.000 0.828 33 D CB 0.038 40.947 40.800 0.182 0.000 0.967 33 D HN -0.491 7.956 8.370 0.128 0.000 0.464 34 F N 0.749 120.710 119.950 0.017 0.000 2.069 34 F HA -0.472 4.036 4.527 -0.032 0.000 0.298 34 F C 1.420 177.164 175.800 -0.093 0.000 1.113 34 F CA 3.611 61.585 58.000 -0.042 0.000 1.214 34 F CB 0.272 39.232 39.000 -0.067 0.000 0.978 34 F HN -0.697 7.775 8.300 0.286 0.000 0.474 35 V N -1.533 118.433 119.914 0.086 0.000 2.392 35 V HA -0.487 3.695 4.120 -0.072 -0.105 0.249 35 V C 2.544 178.580 176.094 -0.096 0.000 1.059 35 V CA 3.923 66.213 62.300 -0.017 0.000 1.051 35 V CB -0.878 30.986 31.823 0.068 0.000 0.658 35 V HN -0.379 7.952 8.190 0.236 0.000 0.455 36 R N -0.691 119.777 120.500 -0.053 0.000 2.115 36 R HA -0.198 4.119 4.340 -0.039 0.000 0.226 36 R C 1.713 177.959 176.300 -0.091 0.000 1.100 36 R CA 2.978 59.050 56.100 -0.047 0.000 0.980 36 R CB -0.094 30.207 30.300 0.001 0.000 0.875 36 R HN -0.363 7.789 8.270 -0.007 0.114 0.445 37 S N -3.073 112.538 115.700 -0.148 0.000 2.470 37 S HA 0.023 4.428 4.470 -0.108 0.000 0.222 37 S C 1.286 175.739 174.600 -0.244 0.000 1.024 37 S CA 2.168 60.270 58.200 -0.163 0.000 0.931 37 S CB 0.717 63.838 63.200 -0.132 0.000 0.791 37 S HN -0.119 7.938 8.310 -0.171 0.150 0.513 38 T N -1.325 112.972 114.554 -0.427 0.000 2.978 38 T HA 0.218 4.401 4.350 -0.277 0.000 0.248 38 T C 1.033 175.549 174.700 -0.307 0.000 1.018 38 T CA -1.010 60.789 62.100 -0.502 0.000 1.026 38 T CB 1.828 69.945 68.868 -1.252 0.000 1.032 38 T HN -0.295 7.658 8.240 -0.479 0.000 0.485 39 G N 1.064 109.704 108.800 -0.266 0.000 2.157 39 G HA2 -0.297 3.668 3.960 -0.094 0.000 0.248 39 G HA3 -0.297 3.626 3.960 -0.061 0.000 0.248 39 G C -0.155 174.680 174.900 -0.108 0.000 0.979 39 G CA -0.013 45.012 45.100 -0.125 0.000 0.650 39 G HN -0.497 7.615 8.290 -0.297 0.000 0.529 40 A N 0.517 123.185 122.820 -0.253 0.000 2.313 40 A HA -0.039 4.285 4.320 0.006 0.000 0.261 40 A C -0.683 176.901 177.584 0.000 0.000 1.090 40 A CA -0.693 51.271 52.037 -0.122 0.000 0.807 40 A CB 1.258 20.100 19.000 -0.264 0.000 1.055 40 A HN -0.516 7.293 8.150 -0.472 0.058 0.492 41 E N -0.904 119.328 120.200 0.054 0.000 2.374 41 E HA 0.182 4.555 4.350 0.039 0.000 0.260 41 E C -0.606 176.032 176.600 0.063 0.000 1.101 41 E CA -1.998 54.433 56.400 0.051 0.000 0.907 41 E CB -0.613 29.117 29.700 0.049 0.000 1.014 41 E HN 0.162 8.569 8.360 0.078 0.000 0.427 42 P HA -0.103 4.360 4.420 0.073 0.000 0.218 42 P C 1.283 178.600 177.300 0.029 0.000 1.149 42 P CA 2.123 65.255 63.100 0.054 0.000 0.817 42 P CB 0.032 31.763 31.700 0.051 0.000 0.785 43 G N -1.164 107.651 108.800 0.024 0.000 2.404 43 G HA2 -0.246 3.722 3.960 0.012 0.000 0.215 43 G HA3 -0.246 3.724 3.960 0.015 0.000 0.215 43 G C 1.313 176.202 174.900 -0.019 0.000 1.174 43 G CA 1.755 46.861 45.100 0.009 0.000 0.780 43 G HN 0.189 8.498 8.290 0.031 0.000 0.537 44 L N 1.921 123.144 121.223 0.000 0.000 2.083 44 L HA -0.211 4.121 4.340 -0.013 0.000 0.209 44 L C 1.728 178.536 176.870 -0.103 0.000 1.083 44 L CA 1.987 56.825 54.840 -0.004 0.000 0.752 44 L CB -0.447 41.660 42.059 0.079 0.000 0.899 44 L HN -0.324 7.920 8.230 0.024 0.000 0.433 45 A N -0.608 122.146 122.820 -0.109 0.000 1.851 45 A HA -0.461 3.387 4.320 -0.787 0.000 0.216 45 A C 1.477 178.742 177.584 -0.532 0.000 1.195 45 A CA 3.553 55.362 52.037 -0.379 0.000 0.622 45 A CB -0.934 18.047 19.000 -0.033 0.000 0.831 45 A HN 0.070 8.199 8.150 -0.010 0.015 0.444 46 R N -1.934 118.390 120.500 -0.293 0.000 2.103 46 R HA -0.391 3.648 4.340 -0.503 0.000 0.242 46 R C 1.701 177.749 176.300 -0.419 0.000 1.142 46 R CA 3.178 59.091 56.100 -0.311 0.000 0.960 46 R CB -0.594 29.704 30.300 -0.003 0.000 0.858 46 R HN -0.194 7.988 8.270 -0.146 0.000 0.439 47 D N -1.104 119.136 120.400 -0.267 0.000 2.097 47 D HA -0.183 4.357 4.640 -0.167 0.000 0.197 47 D C 2.623 178.750 176.300 -0.288 0.000 0.984 47 D CA 3.200 57.074 54.000 -0.209 0.000 0.826 47 D CB -0.077 40.656 40.800 -0.112 0.000 0.973 47 D HN -0.543 7.688 8.370 -0.205 0.016 0.460 48 L N -0.757 120.262 121.223 -0.340 0.000 2.012 48 L HA -0.420 3.789 4.340 -0.218 0.000 0.210 48 L C 2.388 178.969 176.870 -0.482 0.000 1.073 48 L CA 2.987 57.620 54.840 -0.347 0.000 0.748 48 L CB -0.024 41.819 42.059 -0.361 0.000 0.891 48 L HN -0.296 7.733 8.230 -0.336 0.000 0.431 49 L N -2.434 118.330 121.223 -0.765 0.000 2.042 49 L HA -0.492 3.422 4.340 -0.709 0.000 0.210 49 L C 2.442 178.638 176.870 -1.124 0.000 1.076 49 L CA 3.266 57.492 54.840 -1.024 0.000 0.749 49 L CB -0.557 40.586 42.059 -1.526 0.000 0.893 49 L HN 0.009 7.750 8.230 -0.815 0.000 0.432 50 E N -1.562 118.052 120.200 -0.976 0.000 2.110 50 E HA -0.303 3.793 4.350 -0.424 0.000 0.193 50 E C 3.087 179.552 176.600 -0.224 0.000 0.988 50 E CA 2.870 59.000 56.400 -0.450 0.000 0.804 50 E CB -0.518 29.099 29.700 -0.137 0.000 0.745 50 E HN -0.122 7.702 8.360 -0.894 0.000 0.458 51 G N -2.274 106.385 108.800 -0.234 0.000 2.650 51 G HA2 -0.175 3.735 3.960 -0.084 0.000 0.214 51 G HA3 -0.175 3.710 3.960 -0.126 0.000 0.214 51 G C 0.084 174.915 174.900 -0.115 0.000 1.136 51 G CA 1.006 46.026 45.100 -0.133 0.000 0.789 51 G HN -0.392 7.608 8.290 -0.307 0.107 0.536 52 K N -1.099 119.200 120.400 -0.170 0.000 2.373 52 K HA 0.144 4.430 4.320 -0.058 0.000 0.202 52 K C -0.382 176.189 176.600 -0.049 0.000 1.025 52 K CA -2.109 54.117 56.287 -0.102 0.000 1.115 52 K CB -0.083 32.347 32.500 -0.117 0.000 0.858 52 K HN -0.604 7.298 8.250 -0.280 0.180 0.525 53 N N -0.743 117.938 118.700 -0.032 0.000 2.782 53 N HA -0.366 4.477 4.740 0.172 0.000 0.251 53 N C -0.734 174.923 175.510 0.244 0.000 1.101 53 N CA 1.250 54.366 53.050 0.110 0.000 0.764 53 N CB -1.266 37.270 38.487 0.082 0.000 1.122 53 N HN -0.449 7.710 8.380 -0.086 0.169 0.561 54 W N -8.825 112.453 121.300 -0.037 0.000 3.160 54 W HA -0.460 4.210 4.660 -0.065 -0.049 0.299 54 W C -1.277 175.228 176.519 -0.023 0.000 1.141 54 W CA 1.497 58.816 57.345 -0.043 0.000 0.612 54 W CB -2.026 27.410 29.460 -0.040 0.000 2.186 54 W HN 0.188 8.201 8.180 -0.177 0.061 1.364 55 D N 0.740 121.206 120.400 0.110 0.000 2.348 55 D HA -0.044 4.655 4.640 0.099 0.000 0.259 55 D C 0.515 176.858 176.300 0.072 0.000 1.296 55 D CA 1.126 55.175 54.000 0.083 0.000 0.931 55 D CB 0.009 40.843 40.800 0.057 0.000 1.067 55 D HN -0.716 7.624 8.370 0.071 0.073 0.503 56 L N 7.348 128.632 121.223 0.103 0.000 1.971 56 L HA -0.312 4.112 4.340 0.139 0.000 0.215 56 L C 0.894 177.857 176.870 0.156 0.000 1.072 56 L CA 3.926 58.847 54.840 0.135 0.000 0.758 56 L CB -0.285 41.850 42.059 0.127 0.000 0.889 56 L HN 0.103 8.396 8.230 0.105 0.000 0.433 57 T N -1.545 113.086 114.554 0.128 0.000 2.833 57 T HA -0.386 4.043 4.350 0.132 0.000 0.269 57 T C 1.876 176.640 174.700 0.107 0.000 1.054 57 T CA 4.108 66.279 62.100 0.119 0.000 1.135 57 T CB -0.783 68.144 68.868 0.098 0.000 0.869 57 T HN 0.034 8.341 8.240 0.112 0.000 0.466 58 A N 1.048 123.921 122.820 0.088 0.000 1.898 58 A HA -0.138 4.222 4.320 0.066 0.000 0.216 58 A C 1.634 179.273 177.584 0.091 0.000 1.181 58 A CA 2.608 54.688 52.037 0.071 0.000 0.620 58 A CB -0.933 18.093 19.000 0.044 0.000 0.819 58 A HN -0.113 8.066 8.150 0.082 0.020 0.442 59 A N -1.407 121.475 122.820 0.104 0.000 1.898 59 A HA -0.320 4.050 4.320 0.083 0.000 0.216 59 A C 1.886 179.719 177.584 0.414 0.000 1.181 59 A CA 2.780 54.910 52.037 0.155 0.000 0.620 59 A CB -0.494 18.481 19.000 -0.041 0.000 0.819 59 A HN -0.468 7.735 8.150 0.088 0.000 0.442 60 L N -2.468 118.968 121.223 0.354 0.000 2.012 60 L HA -0.490 3.920 4.340 0.118 0.000 0.210 60 L C 2.447 179.419 176.870 0.170 0.000 1.073 60 L CA 3.304 58.266 54.840 0.203 0.000 0.748 60 L CB -0.333 41.789 42.059 0.105 0.000 0.891 60 L HN 0.073 8.475 8.230 0.286 0.000 0.431 61 S N -1.346 114.438 115.700 0.140 0.000 2.402 61 S HA -0.301 4.384 4.470 0.082 -0.166 0.229 61 S C 1.895 176.561 174.600 0.109 0.000 1.021 61 S CA 3.877 62.137 58.200 0.100 0.000 0.974 61 S CB -0.211 63.032 63.200 0.072 0.000 0.800 61 S HN -0.091 8.303 8.310 0.139 0.000 0.484 62 D N 2.353 122.836 120.400 0.138 0.000 2.084 62 D HA -0.267 4.422 4.640 0.081 0.000 0.196 62 D C 1.400 177.788 176.300 0.147 0.000 0.985 62 D CA 3.273 57.346 54.000 0.122 0.000 0.826 62 D CB 0.160 41.026 40.800 0.111 0.000 0.978 62 D HN -0.560 7.818 8.370 0.155 0.085 0.456 63 Y N -0.002 120.365 120.300 0.111 0.000 2.128 63 Y HA -0.497 4.113 4.550 0.099 0.000 0.284 63 Y C 1.677 177.601 175.900 0.040 0.000 1.154 63 Y CA 3.572 61.734 58.100 0.104 0.000 1.149 63 Y CB 0.549 39.116 38.460 0.178 0.000 0.976 63 Y HN -0.303 8.208 8.280 0.385 0.000 0.505 64 E N -3.202 117.099 120.200 0.168 0.000 2.204 64 E HA -0.494 3.870 4.350 0.023 0.000 0.194 64 E C 1.879 178.479 176.600 0.001 0.000 0.989 64 E CA 2.529 58.966 56.400 0.062 0.000 0.824 64 E CB -0.752 28.998 29.700 0.083 0.000 0.756 64 E HN -0.252 8.255 8.360 0.246 0.000 0.477 65 Q N 0.838 120.652 119.800 0.022 0.000 2.016 65 Q HA -0.247 4.118 4.340 0.042 0.000 0.200 65 Q C 2.234 178.235 176.000 0.001 0.000 0.978 65 Q CA 2.700 58.520 55.803 0.030 0.000 0.833 65 Q CB -0.229 28.538 28.738 0.048 0.000 0.895 65 Q HN -0.555 7.629 8.270 0.053 0.118 0.427 66 L N -5.793 115.400 121.223 -0.050 0.000 2.465 66 L HA -0.017 4.288 4.340 -0.059 0.000 0.224 66 L C 1.877 178.661 176.870 -0.143 0.000 1.145 66 L CA 2.462 57.248 54.840 -0.091 0.000 0.834 66 L CB -0.621 41.377 42.059 -0.102 0.000 0.944 66 L HN -0.496 7.707 8.230 -0.045 0.000 0.451 67 R N -1.446 118.949 120.500 -0.175 0.000 2.210 67 R HA -0.006 4.228 4.340 -0.175 0.000 0.203 67 R C 1.360 177.613 176.300 -0.078 0.000 1.010 67 R CA 0.874 56.876 56.100 -0.164 0.000 1.008 67 R CB -0.191 29.982 30.300 -0.212 0.000 0.923 67 R HN -0.418 7.601 8.270 -0.171 0.149 0.469 68 Q N -0.981 118.796 119.800 -0.038 0.000 1.969 68 Q HA -0.075 4.259 4.340 -0.011 0.000 0.198 68 Q C 0.899 176.894 176.000 -0.008 0.000 0.978 68 Q CA 0.622 56.424 55.803 -0.001 0.000 0.830 68 Q CB 0.846 29.612 28.738 0.047 0.000 0.896 68 Q HN -0.473 7.651 8.270 -0.033 0.127 0.431 69 V N -3.107 116.800 119.914 -0.011 0.000 5.198 69 V HA -0.330 3.706 4.120 -0.140 0.000 0.348 69 V C -1.477 174.569 176.094 -0.079 0.000 0.661 69 V CA 0.936 63.185 62.300 -0.084 0.000 1.358 69 V CB -1.679 30.089 31.823 -0.091 0.000 1.628 69 V HN -0.430 7.766 8.190 0.011 0.000 0.466 70 H N 5.199 124.237 119.070 -0.054 0.000 3.118 70 H HA 0.126 4.638 4.556 -0.073 0.000 0.266 70 H C -0.043 175.242 175.328 -0.073 0.000 1.465 70 H CA -0.804 55.207 56.048 -0.063 0.000 1.460 70 H CB -1.865 27.869 29.762 -0.047 0.000 1.661 70 H HN 0.272 8.346 8.280 -0.342 0.000 0.516 71 T N 1.577 116.074 114.554 -0.096 0.000 4.146 71 T HA -0.419 3.854 4.350 -0.129 0.000 0.336 71 T C -1.103 173.521 174.700 -0.126 0.000 0.762 71 T CA 1.395 63.423 62.100 -0.120 0.000 1.914 71 T CB -1.098 67.692 68.868 -0.131 0.000 1.897 71 T HN -0.177 8.013 8.240 -0.083 0.000 0.862 72 A N -1.843 120.874 122.820 -0.171 0.000 1.984 72 A HA -0.085 4.141 4.320 -0.157 0.000 0.214 72 A C 0.867 178.388 177.584 -0.105 0.000 1.173 72 A CA 1.605 53.540 52.037 -0.170 0.000 0.673 72 A CB 0.361 19.214 19.000 -0.245 0.000 0.830 72 A HN 0.024 8.047 8.150 -0.179 0.020 0.453 73 N N -2.021 116.623 118.700 -0.093 0.000 2.258 73 N HA -0.166 4.539 4.740 -0.059 0.000 0.183 73 N C -0.631 174.848 175.510 -0.051 0.000 1.029 73 N CA 0.718 53.728 53.050 -0.066 0.000 0.857 73 N CB 0.226 38.674 38.487 -0.064 0.000 1.008 73 N HN -0.005 8.311 8.380 -0.106 0.000 0.433 74 L N 1.083 122.270 121.223 -0.060 0.000 2.334 74 L HA 0.278 4.601 4.340 -0.029 0.000 0.277 74 L C -1.138 175.720 176.870 -0.021 0.000 1.075 74 L CA -2.158 52.653 54.840 -0.047 0.000 0.804 74 L CB 0.421 42.432 42.059 -0.081 0.000 1.174 74 L HN -0.445 7.740 8.230 -0.076 0.000 0.438 75 P HA -0.131 4.331 4.420 0.071 0.000 0.215 75 P C -0.986 176.421 177.300 0.179 0.000 1.157 75 P CA 1.388 64.559 63.100 0.119 0.000 0.874 75 P CB 0.521 32.344 31.700 0.205 0.000 0.790 76 H N -5.317 113.747 119.070 -0.009 0.000 3.162 76 H HA 0.119 4.600 4.556 -0.126 0.000 0.309 76 H C -1.478 173.766 175.328 -0.141 0.000 1.156 76 H CA -1.403 54.635 56.048 -0.017 0.000 1.586 76 H CB -0.065 29.855 29.762 0.263 0.000 1.740 76 H HN -0.465 7.879 8.280 0.106 0.000 0.525 77 V N 4.602 124.250 119.914 -0.444 0.000 2.356 77 V HA -0.043 3.897 4.120 -0.300 0.000 0.258 77 V C -0.457 175.247 176.094 -0.651 0.000 1.065 77 V CA 0.364 62.410 62.300 -0.423 0.000 0.935 77 V CB -0.295 31.353 31.823 -0.293 0.000 1.061 77 V HN 0.149 8.074 8.190 -0.443 0.000 0.484 78 F N 7.685 127.600 119.950 -0.058 0.000 2.810 78 F HA 0.201 4.728 4.527 -0.001 0.000 0.373 78 F C -0.251 175.535 175.800 -0.024 0.000 1.174 78 F CA -0.933 57.058 58.000 -0.014 0.000 1.141 78 F CB 0.792 39.810 39.000 0.030 0.000 1.420 78 F HN 0.170 8.419 8.300 -0.084 0.000 0.518 79 N N 3.539 122.300 118.700 0.101 0.000 2.447 79 N HA 0.039 4.813 4.740 0.057 0.000 0.271 79 N C -0.488 175.072 175.510 0.083 0.000 1.226 79 N CA -0.924 52.165 53.050 0.065 0.000 0.980 79 N CB 0.938 39.438 38.487 0.020 0.000 1.206 79 N HN -0.076 8.337 8.380 0.054 0.000 0.558 80 E N 0.327 120.558 120.200 0.052 0.000 1.833 80 E HA -0.109 4.272 4.350 0.051 0.000 0.258 80 E C -0.117 176.507 176.600 0.041 0.000 1.257 80 E CA 0.297 56.724 56.400 0.044 0.000 1.003 80 E CB -1.011 28.705 29.700 0.027 0.000 1.068 80 E HN 0.220 8.604 8.360 0.039 0.000 0.422 81 G N 1.656 110.489 108.800 0.056 0.000 2.568 81 G HA2 0.378 4.358 3.960 0.033 0.000 0.313 81 G HA3 0.378 4.374 3.960 0.060 0.000 0.313 81 G C -1.276 173.650 174.900 0.042 0.000 1.227 81 G CA -0.608 44.520 45.100 0.048 0.000 0.979 81 G HN -0.345 7.989 8.290 0.074 0.000 0.486 82 R N -0.236 120.283 120.500 0.031 0.000 2.514 82 R HA 0.444 4.799 4.340 0.024 0.000 0.301 82 R C 0.047 176.363 176.300 0.026 0.000 0.962 82 R CA -0.102 56.013 56.100 0.024 0.000 0.882 82 R CB 0.795 31.104 30.300 0.015 0.000 1.143 82 R HN 0.379 8.666 8.270 0.028 0.000 0.452 83 G N 0.000 108.815 108.800 0.024 0.000 5.446 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 83 G CA 0.000 45.114 45.100 0.023 0.000 0.502 83 G HN 0.000 8.303 8.290 0.022 0.000 0.925