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 1jyo_1_F DATA FIRST_RESID 36 DATA SEQUENCE DKAYVAPEKF SSKVLTWLGK MPLFKNTEVV QKHTENIRVQ DQKILQTFLH DATA SEQUENCE ALTEKYGETA VNDALLMSRI NMNKPLTQRL AVQITECVKA ADEGFINLIK DATA SEQUENCE SKDN 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 36 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 36 D C 0.000 176.357 176.300 0.095 0.000 2.045 36 D CA 0.000 54.084 54.000 0.139 0.000 0.868 36 D CB 0.000 40.956 40.800 0.261 0.000 0.688 37 K N 0.338 120.805 120.400 0.111 0.000 2.090 37 K HA 0.697 5.017 4.320 -0.000 0.000 0.250 37 K C 0.052 176.669 176.600 0.028 0.000 1.004 37 K CA -0.580 55.740 56.287 0.055 0.000 0.919 37 K CB 1.004 33.550 32.500 0.078 0.000 1.045 37 K HN 0.454 8.704 8.250 -0.000 0.000 0.471 38 A N 1.655 124.427 122.820 -0.079 0.000 2.511 38 A HA 0.038 4.358 4.320 -0.000 0.000 0.242 38 A C -1.080 176.605 177.584 0.168 0.000 1.069 38 A CA 0.343 52.316 52.037 -0.107 0.000 0.763 38 A CB -0.177 18.735 19.000 -0.145 0.000 1.001 38 A HN 0.647 8.797 8.150 -0.000 0.000 0.498 39 Y N 2.019 122.436 120.300 0.195 0.000 2.409 39 Y HA 0.513 5.063 4.550 -0.000 0.000 0.343 39 Y C -0.553 175.444 175.900 0.161 0.000 0.973 39 Y CA -0.741 57.480 58.100 0.201 0.000 1.064 39 Y CB 1.889 40.519 38.460 0.283 0.000 1.207 39 Y HN 0.476 8.756 8.280 -0.000 0.000 0.452 40 V N 5.972 125.650 119.914 -0.393 0.000 2.370 40 V HA 0.626 4.746 4.120 -0.000 0.000 0.279 40 V C 0.175 176.062 176.094 -0.345 0.000 1.029 40 V CA -0.771 61.377 62.300 -0.253 0.000 0.870 40 V CB 0.754 32.454 31.823 -0.205 0.000 0.984 40 V HN 0.951 9.141 8.190 -0.000 0.000 0.451 41 A N 7.655 130.453 122.820 -0.037 0.000 2.425 41 A HA 0.517 4.837 4.320 -0.000 0.000 0.249 41 A C -0.455 177.133 177.584 0.006 0.000 1.084 41 A CA -0.905 51.166 52.037 0.056 0.000 0.781 41 A CB 0.136 19.201 19.000 0.108 0.000 1.019 41 A HN 0.749 8.899 8.150 -0.000 0.000 0.490 42 P HA -0.070 4.350 4.420 -0.000 0.000 0.216 42 P C 0.115 177.436 177.300 0.035 0.000 1.153 42 P CA 1.030 64.141 63.100 0.019 0.000 0.844 42 P CB 0.215 31.938 31.700 0.039 0.000 0.787 43 E N 0.425 120.660 120.200 0.058 0.000 2.231 43 E HA 0.247 4.597 4.350 -0.000 0.000 0.277 43 E C -0.087 176.568 176.600 0.092 0.000 0.999 43 E CA -0.756 55.683 56.400 0.066 0.000 0.827 43 E CB 1.250 30.992 29.700 0.069 0.000 1.101 43 E HN 0.092 8.452 8.360 -0.000 0.000 0.393 44 K N 1.448 121.898 120.400 0.084 0.000 2.276 44 K HA 0.174 4.494 4.320 -0.000 0.000 0.259 44 K C -0.602 176.107 176.600 0.181 0.000 1.001 44 K CA 0.079 56.431 56.287 0.110 0.000 0.927 44 K CB 0.472 33.010 32.500 0.063 0.000 0.969 44 K HN 0.337 8.587 8.250 -0.000 0.000 0.490 45 F N 0.597 120.560 119.950 0.021 0.000 2.507 45 F HA 0.133 4.660 4.527 -0.000 0.000 0.328 45 F C -0.345 175.466 175.800 0.018 0.000 1.136 45 F CA -0.489 57.525 58.000 0.023 0.000 0.930 45 F CB 1.231 40.250 39.000 0.032 0.000 1.166 45 F HN 0.665 8.965 8.300 -0.000 0.000 0.436 46 S N 3.353 118.750 115.700 -0.505 0.000 3.682 46 S HA -0.231 4.239 4.470 -0.000 0.000 0.354 46 S C 0.586 175.102 174.600 -0.139 0.000 1.034 46 S CA 1.062 59.037 58.200 -0.374 0.000 1.084 46 S CB -1.846 61.093 63.200 -0.435 0.000 0.903 46 S HN 1.166 9.476 8.310 -0.000 0.000 0.470 47 S N -1.167 114.484 115.700 -0.081 0.000 3.635 47 S HA -0.198 4.272 4.470 -0.000 0.000 0.328 47 S C -0.056 174.544 174.600 0.001 0.000 1.135 47 S CA 1.819 60.001 58.200 -0.030 0.000 0.942 47 S CB -0.763 62.414 63.200 -0.038 0.000 0.930 47 S HN 0.817 9.127 8.310 -0.000 0.000 0.512 48 K N -0.115 120.306 120.400 0.034 0.000 2.502 48 K HA 0.551 4.871 4.320 -0.000 0.000 0.257 48 K C -0.274 176.382 176.600 0.094 0.000 0.938 48 K CA -0.921 55.402 56.287 0.059 0.000 0.819 48 K CB 2.143 34.683 32.500 0.068 0.000 1.333 48 K HN 0.007 8.257 8.250 -0.000 0.000 0.434 49 V N 2.744 122.698 119.914 0.068 0.000 2.655 49 V HA 0.060 4.180 4.120 -0.000 0.000 0.300 49 V C -0.216 175.931 176.094 0.088 0.000 1.044 49 V CA -0.208 62.131 62.300 0.065 0.000 1.095 49 V CB 0.542 32.386 31.823 0.034 0.000 0.952 49 V HN 0.480 8.670 8.190 -0.000 0.000 0.485 50 L N 5.407 126.686 121.223 0.094 0.000 2.341 50 L HA 0.744 5.084 4.340 -0.000 0.000 0.278 50 L C -0.088 176.830 176.870 0.080 0.000 1.005 50 L CA 0.530 55.425 54.840 0.092 0.000 0.818 50 L CB 2.047 44.155 42.059 0.081 0.000 1.259 50 L HN 0.762 8.992 8.230 -0.000 0.000 0.418 51 T N 3.633 118.244 114.554 0.094 0.000 2.921 51 T HA 0.242 4.592 4.350 -0.000 0.000 0.297 51 T C -1.652 173.169 174.700 0.202 0.000 1.013 51 T CA -0.169 62.003 62.100 0.121 0.000 0.990 51 T CB 0.890 69.794 68.868 0.060 0.000 1.023 51 T HN 0.576 8.816 8.240 -0.000 0.000 0.447 52 W N 5.320 126.662 121.300 0.070 0.000 2.332 52 W HA 0.430 5.090 4.660 -0.000 0.000 0.306 52 W C 0.075 176.643 176.519 0.082 0.000 1.149 52 W CA -1.364 56.025 57.345 0.073 0.000 1.271 52 W CB 0.146 29.659 29.460 0.087 0.000 1.243 52 W HN 0.668 8.848 8.180 -0.000 0.000 0.459 53 L N 7.335 128.376 121.223 -0.303 0.000 2.622 53 L HA 0.177 4.517 4.340 -0.000 0.000 0.233 53 L C 1.459 177.927 176.870 -0.670 0.000 1.156 53 L CA 0.666 55.290 54.840 -0.360 0.000 0.866 53 L CB -1.354 40.619 42.059 -0.143 0.000 0.980 53 L HN 0.835 9.065 8.230 -0.000 0.000 0.448 54 G N 0.575 108.375 108.800 -1.668 0.000 2.795 54 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.664 54 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.664 54 G C -0.440 174.037 174.900 -0.704 0.000 1.381 54 G CA -0.808 43.258 45.100 -1.723 0.000 0.853 54 G HN 0.166 8.456 8.290 -0.000 0.000 0.545 55 K N 0.006 120.225 120.400 -0.301 0.000 2.382 55 K HA 0.325 4.645 4.320 -0.000 0.000 0.275 55 K C 0.605 177.104 176.600 -0.169 0.000 1.009 55 K CA 0.020 56.263 56.287 -0.074 0.000 0.970 55 K CB 0.292 32.786 32.500 -0.011 0.000 0.934 55 K HN 0.354 8.604 8.250 -0.000 0.000 0.479 56 M N 3.784 123.300 119.600 -0.140 0.000 2.363 56 M HA 0.312 4.792 4.480 -0.000 0.000 0.343 56 M C -1.945 174.216 176.300 -0.230 0.000 1.165 56 M CA -2.850 52.366 55.300 -0.140 0.000 1.046 56 M CB 0.600 33.189 32.600 -0.017 0.000 1.648 56 M HN 0.470 8.760 8.290 -0.000 0.000 0.452 57 P HA 0.143 4.563 4.420 -0.000 0.000 0.272 57 P C -0.408 176.786 177.300 -0.177 0.000 1.230 57 P CA -0.715 62.278 63.100 -0.179 0.000 0.788 57 P CB 0.637 32.259 31.700 -0.130 0.000 0.949 58 L N 1.964 123.092 121.223 -0.160 0.000 2.706 58 L HA -0.125 4.215 4.340 -0.000 0.000 0.282 58 L C 1.090 177.949 176.870 -0.018 0.000 1.219 58 L CA 0.603 55.349 54.840 -0.157 0.000 0.935 58 L CB -0.798 41.213 42.059 -0.080 0.000 1.204 58 L HN 0.215 8.445 8.230 -0.000 0.000 0.491 59 F N 3.215 123.158 119.950 -0.012 0.000 2.307 59 F HA -0.207 4.320 4.527 -0.000 0.000 0.301 59 F C 2.056 177.866 175.800 0.016 0.000 1.076 59 F CA 1.160 59.162 58.000 0.003 0.000 1.383 59 F CB -0.785 38.222 39.000 0.012 0.000 1.055 59 F HN 0.632 8.932 8.300 -0.000 0.000 0.526 60 K N 0.094 120.605 120.400 0.186 0.000 2.074 60 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 60 K C 0.375 177.030 176.600 0.091 0.000 1.048 60 K CA 1.256 57.611 56.287 0.113 0.000 0.926 60 K CB -0.284 32.255 32.500 0.065 0.000 0.713 60 K HN 0.178 8.428 8.250 -0.000 0.000 0.444 61 N N 1.714 120.463 118.700 0.081 0.000 2.895 61 N HA -0.036 4.703 4.740 -0.000 0.000 0.277 61 N C 0.841 176.401 175.510 0.084 0.000 1.185 61 N CA 0.326 53.414 53.050 0.064 0.000 1.106 61 N CB 0.834 39.344 38.487 0.039 0.000 1.422 61 N HN 0.268 8.648 8.380 -0.000 0.000 0.521 62 T N -1.379 113.229 114.554 0.090 0.000 2.653 62 T HA -0.299 4.051 4.350 -0.000 0.000 0.268 62 T C 1.477 176.231 174.700 0.091 0.000 1.035 62 T CA 1.359 63.522 62.100 0.105 0.000 1.154 62 T CB -0.104 68.822 68.868 0.097 0.000 0.862 62 T HN 0.475 8.715 8.240 -0.000 0.000 0.441 63 E N 0.294 120.534 120.200 0.068 0.000 2.072 63 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 63 E C 2.326 178.959 176.600 0.055 0.000 0.985 63 E CA 1.120 57.554 56.400 0.056 0.000 0.801 63 E CB -0.149 29.576 29.700 0.042 0.000 0.750 63 E HN 0.472 8.832 8.360 -0.000 0.000 0.452 64 V N 0.569 120.514 119.914 0.052 0.000 2.392 64 V HA -0.250 3.870 4.120 -0.000 0.000 0.249 64 V C 2.357 178.491 176.094 0.067 0.000 1.059 64 V CA 1.399 63.726 62.300 0.046 0.000 1.051 64 V CB -0.301 31.538 31.823 0.027 0.000 0.658 64 V HN 0.209 8.399 8.190 -0.000 0.000 0.455 65 V N -0.834 119.130 119.914 0.083 0.000 2.358 65 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 65 V C 2.434 178.583 176.094 0.091 0.000 1.047 65 V CA 1.980 64.346 62.300 0.109 0.000 1.035 65 V CB -0.615 31.292 31.823 0.140 0.000 0.658 65 V HN 0.473 8.663 8.190 -0.000 0.000 0.452 66 Q N 0.252 120.090 119.800 0.062 0.000 2.096 66 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 66 Q C 2.173 178.197 176.000 0.039 0.000 0.982 66 Q CA 1.800 57.624 55.803 0.036 0.000 0.850 66 Q CB -0.235 28.531 28.738 0.046 0.000 0.901 66 Q HN 0.623 8.893 8.270 -0.000 0.000 0.422 67 K N -1.115 119.319 120.400 0.056 0.000 1.991 67 K HA -0.249 4.071 4.320 -0.000 0.000 0.212 67 K C 2.159 178.796 176.600 0.063 0.000 1.049 67 K CA 1.656 57.975 56.287 0.052 0.000 0.932 67 K CB -0.515 32.020 32.500 0.058 0.000 0.717 67 K HN 0.306 8.556 8.250 -0.000 0.000 0.441 68 H N 0.876 119.940 119.070 -0.010 0.000 2.319 68 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 68 H C 1.823 177.134 175.328 -0.028 0.000 1.097 68 H CA 2.353 58.388 56.048 -0.022 0.000 1.285 68 H CB -0.442 29.305 29.762 -0.026 0.000 1.368 68 H HN 0.114 8.394 8.280 -0.000 0.000 0.495 69 T N 0.608 115.136 114.554 -0.044 0.000 2.720 69 T HA -0.171 4.178 4.350 -0.000 0.000 0.268 69 T C 1.698 176.330 174.700 -0.115 0.000 1.037 69 T CA 1.747 63.785 62.100 -0.104 0.000 1.144 69 T CB -0.201 68.645 68.868 -0.036 0.000 0.864 69 T HN 0.555 8.795 8.240 -0.000 0.000 0.444 70 E N 1.095 121.252 120.200 -0.071 0.000 2.204 70 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 70 E C 1.495 178.047 176.600 -0.079 0.000 0.990 70 E CA 0.617 56.983 56.400 -0.057 0.000 0.821 70 E CB -0.087 29.597 29.700 -0.027 0.000 0.750 70 E HN 0.393 8.753 8.360 -0.000 0.000 0.477 71 N N 0.561 119.189 118.700 -0.120 0.000 2.370 71 N HA 0.022 4.762 4.740 -0.000 0.000 0.198 71 N C -0.327 175.083 175.510 -0.166 0.000 1.156 71 N CA 0.503 53.477 53.050 -0.126 0.000 0.839 71 N CB 0.498 38.915 38.487 -0.117 0.000 0.989 71 N HN 0.086 8.466 8.380 -0.000 0.000 0.468 72 I N 0.931 121.394 120.570 -0.178 0.000 2.362 72 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 72 I C 0.792 176.851 176.117 -0.096 0.000 0.994 72 I CA -0.777 60.426 61.300 -0.162 0.000 1.158 72 I CB 1.535 39.417 38.000 -0.197 0.000 1.315 72 I HN -0.174 8.036 8.210 -0.000 0.000 0.451 73 R N 6.763 127.218 120.500 -0.075 0.000 2.345 73 R HA 0.432 4.772 4.340 -0.000 0.000 0.331 73 R C -1.010 175.265 176.300 -0.042 0.000 1.067 73 R CA -0.059 56.011 56.100 -0.051 0.000 0.962 73 R CB 0.173 30.448 30.300 -0.042 0.000 0.987 73 R HN 0.549 8.819 8.270 -0.000 0.000 0.451 74 V N 1.704 121.597 119.914 -0.035 0.000 2.888 74 V HA 0.221 4.341 4.120 -0.000 0.000 0.309 74 V C 0.692 176.774 176.094 -0.019 0.000 1.114 74 V CA -1.054 61.231 62.300 -0.025 0.000 0.940 74 V CB 2.012 33.821 31.823 -0.023 0.000 1.021 74 V HN 0.690 8.880 8.190 -0.000 0.000 0.426 75 Q N 1.157 120.948 119.800 -0.016 0.000 2.217 75 Q HA -0.128 4.212 4.340 -0.000 0.000 0.209 75 Q C 0.515 176.508 176.000 -0.012 0.000 0.988 75 Q CA 2.453 58.248 55.803 -0.013 0.000 0.878 75 Q CB 0.076 28.807 28.738 -0.012 0.000 0.909 75 Q HN 0.913 9.183 8.270 -0.000 0.000 0.424 76 D N -0.933 119.460 120.400 -0.012 0.000 2.330 76 D HA 0.059 4.699 4.640 -0.000 0.000 0.249 76 D C -0.074 176.222 176.300 -0.007 0.000 1.306 76 D CA -0.189 53.806 54.000 -0.009 0.000 0.956 76 D CB 0.931 41.726 40.800 -0.008 0.000 1.261 76 D HN 0.085 8.455 8.370 -0.000 0.000 0.544 77 Q N 1.654 121.449 119.800 -0.009 0.000 2.061 77 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 77 Q C 1.874 177.872 176.000 -0.004 0.000 0.984 77 Q CA 1.480 57.276 55.803 -0.011 0.000 0.846 77 Q CB 0.125 28.855 28.738 -0.014 0.000 0.902 77 Q HN 0.601 8.871 8.270 -0.000 0.000 0.421 78 K N -0.183 120.219 120.400 0.004 0.000 2.103 78 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 78 K C 1.958 178.571 176.600 0.022 0.000 1.048 78 K CA 1.473 57.768 56.287 0.015 0.000 0.930 78 K CB -0.324 32.187 32.500 0.019 0.000 0.716 78 K HN 0.055 8.305 8.250 -0.000 0.000 0.444 79 I N 1.596 122.177 120.570 0.018 0.000 2.179 79 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 79 I C 2.457 178.607 176.117 0.056 0.000 1.088 79 I CA 0.907 62.222 61.300 0.026 0.000 1.357 79 I CB -1.147 36.854 38.000 0.001 0.000 1.051 79 I HN 0.260 8.470 8.210 -0.000 0.000 0.409 80 L N 0.836 122.087 121.223 0.048 0.000 2.046 80 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 80 L C 2.516 179.413 176.870 0.045 0.000 1.077 80 L CA 1.857 56.751 54.840 0.089 0.000 0.747 80 L CB -0.889 41.197 42.059 0.045 0.000 0.896 80 L HN 0.147 8.377 8.230 -0.000 0.000 0.432 81 Q N -0.776 119.005 119.800 -0.033 0.000 2.061 81 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 81 Q C 2.141 177.993 176.000 -0.247 0.000 0.984 81 Q CA 2.750 58.449 55.803 -0.173 0.000 0.846 81 Q CB -0.562 28.110 28.738 -0.110 0.000 0.902 81 Q HN 0.579 8.849 8.270 -0.000 0.000 0.421 82 T N 0.298 114.844 114.554 -0.013 0.000 2.788 82 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 82 T C 1.272 176.043 174.700 0.119 0.000 1.044 82 T CA 1.176 63.339 62.100 0.105 0.000 1.139 82 T CB -0.457 68.481 68.868 0.118 0.000 0.867 82 T HN 0.301 8.541 8.240 -0.000 0.000 0.454 83 F N 1.865 121.780 119.950 -0.059 0.000 2.134 83 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 83 F C 1.838 177.577 175.800 -0.102 0.000 1.097 83 F CA 0.742 58.711 58.000 -0.052 0.000 1.264 83 F CB -0.705 38.276 39.000 -0.031 0.000 1.001 83 F HN 0.080 8.380 8.300 -0.000 0.000 0.479 84 L N -0.867 120.203 121.223 -0.255 0.000 2.093 84 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 84 L C 2.681 179.254 176.870 -0.495 0.000 1.085 84 L CA 0.993 55.546 54.840 -0.477 0.000 0.755 84 L CB -0.994 40.869 42.059 -0.327 0.000 0.904 84 L HN 0.149 8.379 8.230 -0.000 0.000 0.435 85 H N -0.020 118.905 119.070 -0.242 0.000 2.353 85 H HA -0.078 4.477 4.556 -0.000 0.000 0.300 85 H C 2.305 177.498 175.328 -0.225 0.000 1.090 85 H CA 1.423 57.345 56.048 -0.210 0.000 1.327 85 H CB -0.243 29.459 29.762 -0.100 0.000 1.383 85 H HN 0.328 8.608 8.280 -0.000 0.000 0.508 86 A N 1.139 123.936 122.820 -0.038 0.000 1.902 86 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 86 A C 2.736 180.221 177.584 -0.166 0.000 1.181 86 A CA 1.214 53.217 52.037 -0.057 0.000 0.623 86 A CB -0.917 18.113 19.000 0.049 0.000 0.818 86 A HN 0.300 8.450 8.150 -0.000 0.000 0.443 87 L N -0.750 120.276 121.223 -0.328 0.000 2.083 87 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 87 L C 2.752 179.449 176.870 -0.288 0.000 1.083 87 L CA 1.713 56.356 54.840 -0.329 0.000 0.752 87 L CB -0.925 40.841 42.059 -0.488 0.000 0.899 87 L HN 0.358 8.588 8.230 -0.000 0.000 0.433 88 T N -1.104 113.143 114.554 -0.512 0.000 2.737 88 T HA -0.224 4.126 4.350 -0.000 0.000 0.265 88 T C 1.782 176.437 174.700 -0.075 0.000 1.038 88 T CA 1.283 63.182 62.100 -0.334 0.000 1.144 88 T CB -0.119 68.519 68.868 -0.383 0.000 0.866 88 T HN 0.347 8.587 8.240 -0.000 0.000 0.434 89 E N 0.996 121.132 120.200 -0.107 0.000 2.268 89 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 89 E C 1.903 178.425 176.600 -0.129 0.000 0.995 89 E CA 0.652 57.006 56.400 -0.077 0.000 0.836 89 E CB 0.025 29.680 29.700 -0.075 0.000 0.763 89 E HN 0.380 8.740 8.360 -0.000 0.000 0.491 90 K N -0.484 119.780 120.400 -0.227 0.000 2.286 90 K HA -0.154 4.166 4.320 -0.000 0.000 0.203 90 K C 0.155 176.290 176.600 -0.776 0.000 1.045 90 K CA 1.099 57.077 56.287 -0.515 0.000 0.935 90 K CB 0.014 32.095 32.500 -0.699 0.000 0.737 90 K HN 0.176 8.426 8.250 -0.000 0.000 0.460 91 Y N -1.924 118.384 120.300 0.014 0.000 2.944 91 Y HA 0.469 5.019 4.550 -0.000 0.000 0.312 91 Y C 1.293 177.205 175.900 0.020 0.000 1.417 91 Y CA -0.447 57.667 58.100 0.024 0.000 1.105 91 Y CB 1.127 39.611 38.460 0.040 0.000 1.364 91 Y HN 0.038 8.318 8.280 -0.000 0.000 0.540 92 G N 0.157 109.081 108.800 0.207 0.000 2.955 92 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.230 92 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.230 92 G C 0.435 175.378 174.900 0.072 0.000 1.587 92 G CA 0.418 45.585 45.100 0.113 0.000 1.216 92 G HN 0.562 8.852 8.290 -0.000 0.000 0.527 93 E N -1.228 118.999 120.200 0.045 0.000 2.476 93 E HA 0.165 4.515 4.350 -0.000 0.000 0.193 93 E C 2.512 179.124 176.600 0.020 0.000 0.966 93 E CA 0.611 57.029 56.400 0.030 0.000 1.114 93 E CB -0.066 29.646 29.700 0.021 0.000 1.151 93 E HN 0.341 8.701 8.360 -0.000 0.000 0.487 94 T N 1.864 116.424 114.554 0.009 0.000 2.684 94 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 94 T C 2.027 176.726 174.700 -0.002 0.000 1.036 94 T CA 1.597 63.697 62.100 -0.001 0.000 1.148 94 T CB -0.290 68.572 68.868 -0.011 0.000 0.863 94 T HN 0.228 8.468 8.240 -0.000 0.000 0.436 95 A N 0.950 123.767 122.820 -0.006 0.000 1.855 95 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 95 A C 2.607 180.201 177.584 0.018 0.000 1.191 95 A CA 1.365 53.394 52.037 -0.013 0.000 0.613 95 A CB -1.041 17.928 19.000 -0.052 0.000 0.829 95 A HN 0.342 8.492 8.150 -0.000 0.000 0.442 96 V N 1.500 121.440 119.914 0.043 0.000 2.392 96 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 96 V C 2.515 178.630 176.094 0.035 0.000 1.059 96 V CA 2.173 64.506 62.300 0.055 0.000 1.051 96 V CB -1.009 30.852 31.823 0.064 0.000 0.658 96 V HN 0.755 8.945 8.190 -0.000 0.000 0.455 97 N N 0.201 118.915 118.700 0.024 0.000 2.171 97 N HA -0.173 4.567 4.740 -0.000 0.000 0.184 97 N C 1.483 177.001 175.510 0.013 0.000 1.021 97 N CA 1.578 54.638 53.050 0.017 0.000 0.854 97 N CB -0.094 38.400 38.487 0.012 0.000 0.994 97 N HN 0.438 8.818 8.380 -0.000 0.000 0.426 98 D N 0.631 121.037 120.400 0.009 0.000 2.264 98 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 98 D C 1.674 177.980 176.300 0.010 0.000 0.966 98 D CA 0.606 54.610 54.000 0.006 0.000 0.864 98 D CB -0.094 40.706 40.800 -0.001 0.000 0.933 98 D HN 0.386 8.756 8.370 -0.000 0.000 0.499 99 A N 0.575 123.405 122.820 0.016 0.000 1.897 99 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 99 A C 2.347 179.944 177.584 0.021 0.000 1.181 99 A CA 0.602 52.653 52.037 0.023 0.000 0.620 99 A CB -0.590 18.432 19.000 0.037 0.000 0.821 99 A HN 0.165 8.315 8.150 -0.000 0.000 0.443 100 L N -0.466 120.769 121.223 0.021 0.000 2.056 100 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 100 L C 2.518 179.396 176.870 0.014 0.000 1.078 100 L CA 0.975 55.825 54.840 0.018 0.000 0.749 100 L CB -0.543 41.526 42.059 0.017 0.000 0.901 100 L HN 0.367 8.597 8.230 -0.000 0.000 0.433 101 L N -1.143 120.087 121.223 0.012 0.000 2.083 101 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 101 L C 2.631 179.506 176.870 0.009 0.000 1.083 101 L CA 1.019 55.864 54.840 0.009 0.000 0.752 101 L CB -0.430 41.633 42.059 0.007 0.000 0.899 101 L HN 0.333 8.563 8.230 -0.000 0.000 0.433 102 M N -0.399 119.207 119.600 0.010 0.000 2.117 102 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 102 M C 2.485 178.792 176.300 0.011 0.000 1.065 102 M CA 1.880 57.186 55.300 0.010 0.000 1.114 102 M CB -0.357 32.249 32.600 0.011 0.000 1.361 102 M HN 0.110 8.400 8.290 -0.000 0.000 0.408 103 S N -0.445 115.263 115.700 0.013 0.000 2.399 103 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 103 S C 2.018 176.624 174.600 0.011 0.000 1.022 103 S CA 1.404 59.611 58.200 0.013 0.000 0.983 103 S CB -0.173 63.035 63.200 0.015 0.000 0.803 103 S HN 0.621 8.931 8.310 -0.000 0.000 0.480 104 R N 0.182 120.688 120.500 0.010 0.000 2.062 104 R HA 0.176 4.516 4.340 -0.000 0.000 0.229 104 R C 2.290 178.594 176.300 0.007 0.000 1.128 104 R CA 1.618 57.723 56.100 0.008 0.000 0.960 104 R CB -0.345 29.959 30.300 0.007 0.000 0.855 104 R HN 0.441 8.711 8.270 -0.000 0.000 0.432 105 I N 0.976 121.550 120.570 0.007 0.000 2.315 105 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 105 I C 0.961 177.082 176.117 0.007 0.000 1.117 105 I CA 0.384 61.688 61.300 0.006 0.000 1.404 105 I CB -0.361 37.642 38.000 0.006 0.000 1.071 105 I HN 0.139 8.349 8.210 -0.000 0.000 0.419 106 N N 2.701 121.406 118.700 0.008 0.000 2.423 106 N HA 0.012 4.752 4.740 -0.000 0.000 0.275 106 N C -0.554 174.960 175.510 0.008 0.000 1.283 106 N CA 0.501 53.556 53.050 0.008 0.000 0.932 106 N CB 0.413 38.906 38.487 0.010 0.000 1.185 106 N HN 0.164 8.544 8.380 -0.000 0.000 0.483 107 M N 3.418 123.022 119.600 0.007 0.000 2.261 107 M HA 0.156 4.636 4.480 -0.000 0.000 0.349 107 M C 0.404 176.708 176.300 0.007 0.000 1.305 107 M CA -0.438 54.866 55.300 0.007 0.000 1.240 107 M CB 0.295 32.898 32.600 0.006 0.000 1.394 107 M HN 0.198 8.488 8.290 -0.000 0.000 0.438 108 N N 3.994 122.699 118.700 0.007 0.000 3.063 108 N HA -0.009 4.730 4.740 -0.000 0.000 0.327 108 N C -0.396 175.118 175.510 0.007 0.000 1.225 108 N CA 0.497 53.551 53.050 0.007 0.000 1.184 108 N CB -0.176 38.316 38.487 0.008 0.000 1.438 108 N HN 0.568 8.948 8.380 -0.000 0.000 0.555 109 K N 1.759 122.162 120.400 0.006 0.000 2.382 109 K HA 0.119 4.439 4.320 -0.000 0.000 0.275 109 K C -1.862 174.742 176.600 0.006 0.000 1.009 109 K CA -0.973 55.318 56.287 0.006 0.000 0.970 109 K CB 0.212 32.715 32.500 0.006 0.000 0.934 109 K HN 0.193 8.443 8.250 -0.000 0.000 0.479 110 P HA -0.016 4.404 4.420 -0.000 0.000 0.276 110 P C 0.235 177.538 177.300 0.005 0.000 1.243 110 P CA -0.286 62.817 63.100 0.005 0.000 0.768 110 P CB 0.898 32.601 31.700 0.005 0.000 0.856 111 L N 4.577 125.804 121.223 0.006 0.000 2.131 111 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 111 L C 2.175 179.048 176.870 0.005 0.000 1.092 111 L CA 2.672 57.516 54.840 0.006 0.000 0.759 111 L CB -1.523 40.540 42.059 0.006 0.000 0.903 111 L HN 0.503 8.733 8.230 -0.000 0.000 0.435 112 T N -3.945 110.612 114.554 0.005 0.000 2.977 112 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 112 T C 1.538 176.240 174.700 0.004 0.000 1.105 112 T CA 1.012 63.115 62.100 0.005 0.000 1.116 112 T CB -0.284 68.587 68.868 0.004 0.000 0.878 112 T HN 0.394 8.634 8.240 -0.000 0.000 0.509 113 Q N 0.134 119.936 119.800 0.005 0.000 2.247 113 Q HA 0.317 4.657 4.340 -0.000 0.000 0.211 113 Q C 0.566 176.568 176.000 0.004 0.000 0.861 113 Q CA 0.007 55.812 55.803 0.004 0.000 0.949 113 Q CB 0.530 29.271 28.738 0.004 0.000 1.115 113 Q HN 0.586 8.856 8.270 -0.000 0.000 0.507 114 R N 0.505 121.008 120.500 0.005 0.000 2.531 114 R HA 0.355 4.694 4.340 -0.000 0.000 0.273 114 R C 0.030 176.333 176.300 0.005 0.000 1.070 114 R CA -0.349 55.754 56.100 0.005 0.000 1.112 114 R CB 0.798 31.101 30.300 0.005 0.000 1.049 114 R HN 0.046 8.316 8.270 -0.000 0.000 0.508 115 L N 1.790 123.016 121.223 0.005 0.000 2.380 115 L HA 0.348 4.688 4.340 -0.000 0.000 0.273 115 L C 0.182 177.055 176.870 0.005 0.000 1.138 115 L CA -0.202 54.641 54.840 0.005 0.000 0.832 115 L CB 1.058 43.120 42.059 0.005 0.000 1.124 115 L HN 0.668 8.898 8.230 -0.000 0.000 0.454 116 A N 3.791 126.615 122.820 0.006 0.000 2.393 116 A HA 0.800 5.120 4.320 -0.000 0.000 0.306 116 A C -1.076 176.512 177.584 0.007 0.000 1.050 116 A CA -0.459 51.582 52.037 0.006 0.000 0.724 116 A CB 1.880 20.884 19.000 0.006 0.000 1.248 116 A HN 0.384 8.534 8.150 -0.000 0.000 0.424 117 V N 2.292 122.210 119.914 0.007 0.000 2.623 117 V HA 0.362 4.482 4.120 -0.000 0.000 0.304 117 V C -0.166 175.933 176.094 0.009 0.000 1.054 117 V CA -0.502 61.803 62.300 0.008 0.000 0.882 117 V CB 1.719 33.547 31.823 0.009 0.000 1.002 117 V HN 0.999 9.189 8.190 -0.000 0.000 0.424 118 Q N 4.136 123.942 119.800 0.010 0.000 2.295 118 Q HA 0.457 4.797 4.340 -0.000 0.000 0.259 118 Q C 0.320 176.328 176.000 0.013 0.000 0.976 118 Q CA -0.176 55.633 55.803 0.010 0.000 0.923 118 Q CB 0.839 29.583 28.738 0.010 0.000 1.185 118 Q HN 0.889 9.159 8.270 -0.000 0.000 0.410 119 I N 0.741 121.319 120.570 0.013 0.000 3.833 119 I HA 0.237 4.407 4.170 -0.000 0.000 0.328 119 I C 0.577 176.704 176.117 0.016 0.000 1.554 119 I CA -0.448 60.861 61.300 0.016 0.000 1.116 119 I CB 0.569 38.578 38.000 0.015 0.000 1.182 119 I HN 0.435 8.645 8.210 -0.000 0.000 0.459 120 T N 1.832 116.394 114.554 0.014 0.000 2.737 120 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 120 T C 1.810 176.520 174.700 0.015 0.000 1.040 120 T CA 2.335 64.442 62.100 0.013 0.000 1.142 120 T CB -0.251 68.624 68.868 0.011 0.000 0.861 120 T HN 0.689 8.929 8.240 -0.000 0.000 0.456 121 E N 0.956 121.170 120.200 0.023 0.000 2.418 121 E HA -0.067 4.283 4.350 -0.000 0.000 0.197 121 E C 1.935 178.557 176.600 0.038 0.000 1.026 121 E CA 0.485 56.904 56.400 0.032 0.000 0.862 121 E CB -1.117 28.610 29.700 0.046 0.000 0.799 121 E HN 0.511 8.871 8.360 -0.000 0.000 0.518 122 C N 0.750 120.068 119.300 0.031 0.000 2.419 122 C HA -0.017 4.443 4.460 -0.000 0.000 0.283 122 C C 2.705 177.704 174.990 0.014 0.000 1.373 122 C CA 0.526 59.564 59.018 0.033 0.000 1.781 122 C CB -0.923 26.833 27.740 0.027 0.000 1.886 122 C HN 0.306 8.536 8.230 -0.000 0.000 0.520 123 V N 1.072 120.987 119.914 0.001 0.000 2.307 123 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 123 V C 2.400 178.469 176.094 -0.043 0.000 1.045 123 V CA 1.772 64.062 62.300 -0.017 0.000 1.024 123 V CB -0.552 31.262 31.823 -0.015 0.000 0.651 123 V HN 0.558 8.748 8.190 -0.000 0.000 0.449 124 K N 0.657 121.033 120.400 -0.039 0.000 2.097 124 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 124 K C 2.312 178.810 176.600 -0.171 0.000 1.049 124 K CA 1.483 57.719 56.287 -0.084 0.000 0.933 124 K CB -0.472 32.007 32.500 -0.036 0.000 0.717 124 K HN 0.463 8.713 8.250 -0.000 0.000 0.442 125 A N 1.518 124.301 122.820 -0.062 0.000 1.933 125 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 125 A C 2.362 179.871 177.584 -0.126 0.000 1.175 125 A CA 1.915 53.941 52.037 -0.017 0.000 0.628 125 A CB -0.669 18.439 19.000 0.179 0.000 0.814 125 A HN 0.343 8.493 8.150 -0.000 0.000 0.444 126 A N -0.123 122.650 122.820 -0.077 0.000 1.872 126 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 126 A C 1.780 179.290 177.584 -0.123 0.000 1.187 126 A CA 1.682 53.679 52.037 -0.067 0.000 0.614 126 A CB -0.519 18.461 19.000 -0.034 0.000 0.826 126 A HN 0.432 8.582 8.150 -0.000 0.000 0.442 127 D N 0.072 120.383 120.400 -0.149 0.000 2.144 127 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 127 D C 1.553 177.716 176.300 -0.227 0.000 0.984 127 D CA 1.055 54.963 54.000 -0.152 0.000 0.834 127 D CB -0.230 40.493 40.800 -0.127 0.000 0.955 127 D HN 0.410 8.780 8.370 -0.000 0.000 0.465 128 E N -0.246 119.697 120.200 -0.427 0.000 2.482 128 E HA 0.056 4.406 4.350 -0.000 0.000 0.196 128 E C 1.415 177.757 176.600 -0.430 0.000 1.047 128 E CA 0.602 56.636 56.400 -0.611 0.000 0.869 128 E CB 0.195 29.035 29.700 -1.433 0.000 0.836 128 E HN 0.352 8.712 8.360 -0.000 0.000 0.520 129 G N 0.745 109.391 108.800 -0.257 0.000 2.143 129 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.249 129 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.249 129 G C 0.819 175.798 174.900 0.132 0.000 0.981 129 G CA 0.356 45.429 45.100 -0.044 0.000 0.665 129 G HN 0.388 8.678 8.290 -0.000 0.000 0.528 130 F N 0.164 120.114 119.950 0.001 0.000 2.113 130 F HA 0.044 4.571 4.527 0.000 0.000 0.297 130 F C 2.873 178.673 175.800 0.001 0.000 1.103 130 F CA 1.126 59.127 58.000 0.001 0.000 1.248 130 F CB -0.272 38.729 39.000 0.001 0.000 0.999 130 F HN 0.246 8.546 8.300 -0.000 0.000 0.475 131 I N 0.512 121.196 120.570 0.190 0.000 2.286 131 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 131 I C 2.118 178.279 176.117 0.073 0.000 1.115 131 I CA 1.524 62.886 61.300 0.103 0.000 1.392 131 I CB -0.578 37.459 38.000 0.062 0.000 1.065 131 I HN 0.190 8.400 8.210 -0.000 0.000 0.418 132 N N 1.257 119.997 118.700 0.066 0.000 2.166 132 N HA -0.214 4.526 4.740 -0.000 0.000 0.186 132 N C 1.769 177.310 175.510 0.052 0.000 1.019 132 N CA 1.139 54.217 53.050 0.047 0.000 0.856 132 N CB -0.113 38.395 38.487 0.035 0.000 0.993 132 N HN 0.199 8.579 8.380 -0.000 0.000 0.426 133 L N 0.521 121.790 121.223 0.077 0.000 2.027 133 L HA 0.063 4.403 4.340 -0.000 0.000 0.206 133 L C 1.917 178.812 176.870 0.041 0.000 1.074 133 L CA 1.469 56.346 54.840 0.061 0.000 0.745 133 L CB -0.680 41.426 42.059 0.079 0.000 0.898 133 L HN 0.274 8.504 8.230 -0.000 0.000 0.433 134 I N -0.391 120.207 120.570 0.046 0.000 2.163 134 I HA -0.354 3.816 4.170 -0.000 0.000 0.243 134 I C 2.420 178.551 176.117 0.023 0.000 1.085 134 I CA 1.690 63.007 61.300 0.028 0.000 1.347 134 I CB -0.454 37.565 38.000 0.032 0.000 1.044 134 I HN 0.263 8.473 8.210 -0.000 0.000 0.408 135 K N 0.658 121.075 120.400 0.027 0.000 2.097 135 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 135 K C 2.295 178.905 176.600 0.017 0.000 1.050 135 K CA 1.796 58.095 56.287 0.020 0.000 0.938 135 K CB -0.259 32.253 32.500 0.021 0.000 0.718 135 K HN 0.413 8.663 8.250 -0.000 0.000 0.442 136 S N 1.180 116.891 115.700 0.019 0.000 2.402 136 S HA -0.051 4.419 4.470 -0.000 0.000 0.229 136 S C 1.680 176.287 174.600 0.012 0.000 1.021 136 S CA 0.743 58.952 58.200 0.015 0.000 0.974 136 S CB -0.025 63.185 63.200 0.018 0.000 0.800 136 S HN 0.092 8.402 8.310 -0.000 0.000 0.484 137 K N 1.341 121.748 120.400 0.012 0.000 2.504 137 K HA 0.056 4.376 4.320 -0.000 0.000 0.195 137 K C 1.379 177.983 176.600 0.006 0.000 1.036 137 K CA 0.685 56.976 56.287 0.008 0.000 0.984 137 K CB -0.387 32.116 32.500 0.006 0.000 0.788 137 K HN 0.528 8.778 8.250 -0.000 0.000 0.488 138 D N 0.864 121.268 120.400 0.007 0.000 2.289 138 D HA -0.049 4.590 4.640 -0.000 0.000 0.207 138 D C 0.132 176.435 176.300 0.005 0.000 0.966 138 D CA 0.334 54.338 54.000 0.006 0.000 0.868 138 D CB 0.460 41.264 40.800 0.007 0.000 0.943 138 D HN 0.134 8.504 8.370 -0.000 0.000 0.514 139 N N 0.000 118.703 118.700 0.006 0.000 1.763 139 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 139 N CA 0.000 53.053 53.050 0.005 0.000 0.885 139 N CB 0.000 38.490 38.487 0.006 0.000 1.341 139 N HN 0.000 8.380 8.380 -0.000 0.000 0.667