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 2kbz_1_A DATA FIRST_RESID 39 DATA SEQUENCE QRVKRLLSIT NDKHDEYLTE MVPLLVEFAK DECHNPFIDK DGNESIPSGV DATA SEQUENCE LIFVAKAAQF YMTNAGLTGR SMDTVSYNFA TEIPSTILKK LNPYRKMAR 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 39 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 39 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 39 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 39 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 40 R N -1.728 118.770 120.500 -0.004 0.000 3.405 40 R HA -0.256 4.081 4.340 -0.006 0.000 0.458 40 R C 1.144 177.441 176.300 -0.004 0.000 0.589 40 R CA 0.975 57.072 56.100 -0.005 0.000 1.480 40 R CB -1.549 28.746 30.300 -0.007 0.000 2.107 40 R HN -0.017 8.251 8.270 -0.004 0.000 0.379 41 V N 0.883 120.796 119.914 -0.002 0.000 2.407 41 V HA -0.369 3.752 4.120 0.001 0.000 0.248 41 V C 1.395 177.490 176.094 0.001 0.000 1.055 41 V CA 3.090 65.390 62.300 0.000 0.000 1.049 41 V CB -0.323 31.500 31.823 0.001 0.000 0.662 41 V HN -0.080 8.004 8.190 -0.002 0.105 0.455 42 K N -1.111 119.289 120.400 0.000 0.000 2.209 42 K HA -0.251 4.070 4.320 0.002 0.000 0.204 42 K C 2.076 178.677 176.600 0.002 0.000 1.048 42 K CA 2.669 58.957 56.287 0.001 0.000 0.940 42 K CB -0.687 31.812 32.500 -0.001 0.000 0.729 42 K HN 0.185 8.435 8.250 -0.001 0.000 0.451 43 R N -0.944 119.557 120.500 0.001 0.000 2.193 43 R HA -0.272 4.070 4.340 0.002 0.000 0.229 43 R C 1.036 177.340 176.300 0.006 0.000 1.110 43 R CA 2.365 58.465 56.100 0.001 0.000 0.988 43 R CB -0.223 30.075 30.300 -0.005 0.000 0.871 43 R HN -0.612 7.508 8.270 -0.001 0.149 0.458 44 L N -3.993 117.235 121.223 0.007 0.000 2.095 44 L HA -0.218 4.132 4.340 0.015 0.000 0.204 44 L C 1.284 178.165 176.870 0.019 0.000 1.080 44 L CA 1.538 56.386 54.840 0.013 0.000 0.759 44 L CB 0.570 42.636 42.059 0.012 0.000 0.914 44 L HN -0.832 7.364 8.230 0.005 0.037 0.439 45 L N -9.089 112.142 121.223 0.014 0.000 2.513 45 L HA 0.220 4.571 4.340 0.017 0.000 0.222 45 L C 1.539 178.415 176.870 0.010 0.000 1.096 45 L CA 1.277 56.124 54.840 0.013 0.000 0.857 45 L CB 0.087 42.150 42.059 0.008 0.000 1.026 45 L HN -0.990 7.246 8.230 0.010 0.000 0.469 46 S N 1.000 116.705 115.700 0.008 0.000 2.515 46 S HA -0.208 4.260 4.470 -0.004 0.000 0.231 46 S C 0.345 174.951 174.600 0.010 0.000 0.987 46 S CA 3.812 62.014 58.200 0.003 0.000 0.936 46 S CB -0.251 62.950 63.200 0.002 0.000 0.766 46 S HN 0.379 8.591 8.310 0.008 0.102 0.528 47 I N -4.615 115.973 120.570 0.030 0.000 6.067 47 I HA 0.248 4.460 4.170 0.070 0.000 0.228 47 I C -0.407 175.776 176.117 0.110 0.000 0.732 47 I CA -0.595 60.746 61.300 0.068 0.000 2.350 47 I CB 0.282 38.321 38.000 0.065 0.000 1.383 47 I HN -0.772 7.362 8.210 0.028 0.092 0.496 48 T N -2.589 112.054 114.554 0.148 0.000 4.320 48 T HA -0.041 4.489 4.350 0.300 0.000 0.221 48 T C -0.794 173.970 174.700 0.106 0.000 0.896 48 T CA 0.923 63.133 62.100 0.183 0.000 0.928 48 T CB -1.911 67.044 68.868 0.145 0.000 1.369 48 T HN 0.285 8.595 8.240 0.115 0.000 0.836 49 N N 2.996 121.740 118.700 0.073 0.000 2.842 49 N HA 0.036 4.800 4.740 0.039 0.000 0.345 49 N C 0.188 175.705 175.510 0.013 0.000 0.919 49 N CA 1.948 55.021 53.050 0.037 0.000 1.631 49 N CB 1.040 39.542 38.487 0.025 0.000 0.873 49 N HN -0.067 8.252 8.380 0.072 0.104 1.548 50 D N 1.953 122.350 120.400 -0.005 0.000 2.149 50 D HA -0.196 4.429 4.640 -0.025 0.000 0.198 50 D C 1.707 177.958 176.300 -0.082 0.000 0.990 50 D CA 2.992 56.973 54.000 -0.032 0.000 0.839 50 D CB 0.363 41.147 40.800 -0.027 0.000 0.948 50 D HN -0.037 8.334 8.370 0.002 0.000 0.460 51 K N -4.210 116.103 120.400 -0.144 0.000 2.099 51 K HA 0.011 4.139 4.320 -0.320 0.000 0.203 51 K C 1.204 177.510 176.600 -0.491 0.000 1.047 51 K CA 1.687 57.735 56.287 -0.399 0.000 0.963 51 K CB 1.506 33.655 32.500 -0.584 0.000 0.759 51 K HN 0.041 8.240 8.250 -0.086 0.000 0.451 52 H N -3.358 115.735 119.070 0.039 0.000 2.767 52 H HA 0.386 4.996 4.556 0.089 0.000 0.235 52 H C -1.191 174.179 175.328 0.069 0.000 1.256 52 H CA -1.481 54.611 56.048 0.073 0.000 0.957 52 H CB 0.545 30.361 29.762 0.090 0.000 2.117 52 H HN -0.715 7.579 8.280 0.024 0.000 0.602 53 D N 1.448 121.914 120.400 0.109 0.000 2.158 53 D HA -0.359 4.317 4.640 0.060 0.000 0.197 53 D C 1.286 177.615 176.300 0.049 0.000 0.995 53 D CA 4.052 58.089 54.000 0.062 0.000 0.846 53 D CB 0.375 41.191 40.800 0.027 0.000 0.941 53 D HN -0.188 8.219 8.370 0.062 0.000 0.456 54 E N -1.533 118.707 120.200 0.068 0.000 2.107 54 E HA -0.224 4.129 4.350 0.004 0.000 0.191 54 E C 1.687 178.315 176.600 0.047 0.000 0.982 54 E CA 2.694 59.122 56.400 0.047 0.000 0.809 54 E CB -0.316 29.420 29.700 0.059 0.000 0.756 54 E HN 0.477 8.872 8.360 0.083 0.015 0.459 55 Y N -0.073 120.265 120.300 0.065 0.000 2.206 55 Y HA -0.222 4.345 4.550 0.030 0.000 0.292 55 Y C 1.841 177.726 175.900 -0.026 0.000 1.123 55 Y CA 3.427 61.552 58.100 0.042 0.000 1.142 55 Y CB 0.736 39.239 38.460 0.071 0.000 1.006 55 Y HN -0.672 7.674 8.280 0.297 0.112 0.518 56 L N -3.824 117.466 121.223 0.112 0.000 2.005 56 L HA -0.199 4.132 4.340 -0.016 0.000 0.207 56 L C 1.727 178.506 176.870 -0.152 0.000 1.072 56 L CA 3.421 58.258 54.840 -0.006 0.000 0.744 56 L CB -1.898 40.183 42.059 0.036 0.000 0.895 56 L HN -0.212 8.127 8.230 0.182 0.000 0.433 57 T N -1.434 113.045 114.554 -0.126 0.000 2.760 57 T HA -0.392 3.832 4.350 -0.209 0.000 0.269 57 T C 1.326 175.889 174.700 -0.227 0.000 1.047 57 T CA 3.261 65.261 62.100 -0.168 0.000 1.139 57 T CB -0.791 68.013 68.868 -0.106 0.000 0.855 57 T HN -0.471 7.732 8.240 -0.061 0.000 0.471 58 E N -1.756 118.294 120.200 -0.249 0.000 2.107 58 E HA -0.098 4.121 4.350 -0.218 0.000 0.191 58 E C 1.625 177.976 176.600 -0.414 0.000 0.982 58 E CA 1.288 57.520 56.400 -0.279 0.000 0.809 58 E CB 0.045 29.593 29.700 -0.254 0.000 0.756 58 E HN -0.560 7.660 8.360 -0.233 0.000 0.459 59 M N -1.088 118.139 119.600 -0.622 0.000 2.089 59 M HA -0.402 3.028 4.480 -1.750 0.000 0.257 59 M C 2.388 177.971 176.300 -1.195 0.000 1.071 59 M CA 3.711 58.256 55.300 -1.258 0.000 1.096 59 M CB -0.330 31.605 32.600 -1.108 0.000 1.330 59 M HN -0.681 7.289 8.290 -0.533 0.000 0.403 60 V N -2.227 117.252 119.914 -0.725 0.000 2.323 60 V HA -0.163 3.575 4.120 -0.637 0.000 0.244 60 V C -0.652 175.213 176.094 -0.381 0.000 1.041 60 V CA 4.983 66.932 62.300 -0.584 0.000 1.025 60 V CB -3.457 27.963 31.823 -0.671 0.000 0.656 60 V HN -0.734 7.092 8.190 -0.606 0.000 0.451 61 P HA -0.159 4.194 4.420 -0.113 0.000 0.223 61 P C 1.669 178.897 177.300 -0.119 0.000 1.144 61 P CA 2.860 65.871 63.100 -0.149 0.000 0.783 61 P CB -0.634 31.005 31.700 -0.102 0.000 0.771 62 L N -2.784 118.326 121.223 -0.188 0.000 2.046 62 L HA -0.316 4.012 4.340 -0.020 0.000 0.208 62 L C 2.033 178.866 176.870 -0.061 0.000 1.077 62 L CA 3.595 58.372 54.840 -0.104 0.000 0.747 62 L CB -0.682 41.365 42.059 -0.019 0.000 0.896 62 L HN -0.634 7.388 8.230 -0.312 0.021 0.432 63 L N -1.238 119.911 121.223 -0.124 0.000 2.023 63 L HA -0.258 4.266 4.340 0.306 0.000 0.205 63 L C 1.778 178.789 176.870 0.235 0.000 1.073 63 L CA 3.175 58.087 54.840 0.120 0.000 0.745 63 L CB -0.700 41.337 42.059 -0.037 0.000 0.900 63 L HN -0.835 7.119 8.230 -0.317 0.086 0.435 64 V N -1.356 118.606 119.914 0.081 0.000 2.343 64 V HA -0.516 3.677 4.120 0.123 0.000 0.247 64 V C 2.255 178.267 176.094 -0.137 0.000 1.051 64 V CA 5.079 67.408 62.300 0.048 0.000 1.036 64 V CB -0.134 31.708 31.823 0.032 0.000 0.654 64 V HN 0.502 8.568 8.190 -0.024 0.109 0.451 65 E N -1.198 118.891 120.200 -0.184 0.000 2.076 65 E HA -0.328 3.398 4.350 -1.040 0.000 0.190 65 E C 2.323 178.667 176.600 -0.426 0.000 0.979 65 E CA 2.580 58.703 56.400 -0.462 0.000 0.807 65 E CB 0.025 29.639 29.700 -0.144 0.000 0.761 65 E HN -0.248 7.942 8.360 -0.081 0.122 0.454 66 F N -0.077 119.723 119.950 -0.249 0.000 2.113 66 F HA -0.222 4.220 4.527 -0.142 0.000 0.297 66 F C 0.597 176.312 175.800 -0.141 0.000 1.103 66 F CA 1.764 59.674 58.000 -0.150 0.000 1.248 66 F CB -0.787 38.182 39.000 -0.052 0.000 0.999 66 F HN -0.602 7.821 8.300 0.204 0.000 0.475 67 A N -1.487 121.002 122.820 -0.553 0.000 1.929 67 A HA -0.179 3.626 4.320 -0.858 0.000 0.216 67 A C 1.803 179.209 177.584 -0.297 0.000 1.176 67 A CA 2.093 53.800 52.037 -0.550 0.000 0.628 67 A CB -0.631 18.240 19.000 -0.215 0.000 0.816 67 A HN -0.076 8.086 8.150 0.020 0.000 0.444 68 K N -2.642 117.600 120.400 -0.263 0.000 2.296 68 K HA -0.185 4.112 4.320 -0.040 0.000 0.200 68 K C 1.605 178.139 176.600 -0.111 0.000 1.048 68 K CA 2.103 58.291 56.287 -0.165 0.000 0.966 68 K CB 0.045 32.604 32.500 0.098 0.000 0.754 68 K HN -0.520 7.546 8.250 -0.308 0.000 0.466 69 D N -0.660 119.546 120.400 -0.324 0.000 2.271 69 D HA -0.342 4.563 4.640 0.442 0.000 0.207 69 D C 1.518 177.976 176.300 0.263 0.000 0.983 69 D CA 3.304 57.343 54.000 0.066 0.000 0.878 69 D CB -0.212 40.574 40.800 -0.024 0.000 0.920 69 D HN -0.376 7.591 8.370 -0.501 0.102 0.479 70 E N -0.212 120.028 120.200 0.065 0.000 2.058 70 E HA -0.231 4.107 4.350 -0.020 0.000 0.194 70 E C 1.225 177.772 176.600 -0.088 0.000 0.997 70 E CA 2.519 58.908 56.400 -0.018 0.000 0.801 70 E CB -0.498 29.144 29.700 -0.097 0.000 0.746 70 E HN -0.064 8.192 8.360 -0.057 0.070 0.450 71 C N -4.079 115.231 119.300 0.017 0.000 2.512 71 C HA -0.084 4.304 4.460 -0.120 0.000 0.276 71 C C -0.582 174.431 174.990 0.038 0.000 1.368 71 C CA 1.744 60.751 59.018 -0.017 0.000 1.755 71 C CB 1.470 29.243 27.740 0.055 0.000 2.008 71 C HN -0.214 7.957 8.230 0.101 0.119 0.511 72 H N -6.480 112.686 119.070 0.160 0.000 3.237 72 H HA -0.332 4.343 4.556 0.197 0.000 0.231 72 H C -1.440 173.881 175.328 -0.012 0.000 1.148 72 H CA 0.858 56.971 56.048 0.110 0.000 1.155 72 H CB -3.193 26.593 29.762 0.040 0.000 1.210 72 H HN -0.425 8.152 8.280 0.494 0.000 0.317 73 N N 0.280 119.047 118.700 0.113 0.000 2.424 73 N HA 0.190 4.866 4.740 -0.107 0.000 0.257 73 N C -1.196 174.082 175.510 -0.387 0.000 1.250 73 N CA -1.508 51.485 53.050 -0.097 0.000 0.946 73 N CB 0.663 39.065 38.487 -0.141 0.000 1.175 73 N HN -0.417 8.069 8.380 0.291 0.068 0.477 74 P HA 0.156 4.326 4.420 -0.416 0.000 0.220 74 P C -1.656 175.532 177.300 -0.186 0.000 1.806 74 P CA -0.385 62.551 63.100 -0.273 0.000 0.976 74 P CB -1.982 29.657 31.700 -0.101 0.000 1.952 75 F N -3.925 116.149 119.950 0.206 0.000 2.769 75 F HA 0.110 4.770 4.527 0.069 -0.092 0.304 75 F C -1.204 174.631 175.800 0.059 0.000 1.158 75 F CA -1.782 56.288 58.000 0.118 0.000 1.398 75 F CB -0.549 38.520 39.000 0.116 0.000 1.094 75 F HN -0.251 6.945 8.300 -1.729 0.067 0.553 76 I N -1.280 119.205 120.570 -0.141 0.000 2.693 76 I HA 0.536 4.896 4.170 0.064 -0.152 0.303 76 I C -0.669 175.427 176.117 -0.035 0.000 1.025 76 I CA -1.590 59.688 61.300 -0.037 0.000 1.086 76 I CB 3.866 41.817 38.000 -0.082 0.000 1.268 76 I HN -0.966 6.931 8.210 -0.312 0.126 0.440 77 D N 3.361 123.758 120.400 -0.005 0.000 2.414 77 D HA 0.206 4.839 4.640 -0.011 0.000 0.241 77 D C 0.777 177.072 176.300 -0.008 0.000 1.008 77 D CA -1.772 52.225 54.000 -0.005 0.000 1.001 77 D CB 3.870 44.673 40.800 0.006 0.000 1.277 77 D HN 0.454 8.734 8.370 0.012 0.098 0.538 78 K N 2.173 122.569 120.400 -0.007 0.000 2.442 78 K HA -0.324 3.989 4.320 -0.011 0.000 0.200 78 K C -0.018 176.581 176.600 -0.003 0.000 1.045 78 K CA 2.786 59.069 56.287 -0.007 0.000 0.937 78 K CB 0.055 32.552 32.500 -0.006 0.000 0.757 78 K HN 0.362 8.609 8.250 -0.006 0.000 0.474 79 D N -4.472 115.928 120.400 0.001 0.000 2.367 79 D HA 0.010 4.652 4.640 0.002 0.000 0.207 79 D C 0.172 176.476 176.300 0.007 0.000 1.034 79 D CA -0.373 53.630 54.000 0.004 0.000 0.861 79 D CB 0.547 41.350 40.800 0.006 0.000 0.943 79 D HN -0.449 7.860 8.370 0.002 0.062 0.515 80 G N -1.795 107.009 108.800 0.007 0.000 2.142 80 G HA2 -0.442 3.594 3.960 0.009 0.000 0.225 80 G HA3 -0.442 3.526 3.960 0.014 0.000 0.225 80 G C -0.670 174.246 174.900 0.027 0.000 1.015 80 G CA 0.041 45.150 45.100 0.014 0.000 0.716 80 G HN 0.085 8.201 8.290 0.004 0.176 0.508 81 N N -0.246 118.469 118.700 0.025 0.000 2.491 81 N HA 0.104 4.866 4.740 0.036 0.000 0.279 81 N C -1.307 174.231 175.510 0.046 0.000 1.236 81 N CA -1.748 51.321 53.050 0.031 0.000 0.982 81 N CB 1.561 40.060 38.487 0.020 0.000 1.194 81 N HN -0.245 8.145 8.380 0.017 0.000 0.582 82 E N -1.129 119.101 120.200 0.049 0.000 2.373 82 E HA 0.048 4.585 4.350 0.116 -0.118 0.267 82 E C -0.862 175.768 176.600 0.050 0.000 1.032 82 E CA 0.513 56.954 56.400 0.067 0.000 0.889 82 E CB 0.699 30.424 29.700 0.041 0.000 0.984 82 E HN 0.201 8.582 8.360 0.036 0.000 0.425 83 S N 2.376 118.120 115.700 0.072 0.000 2.540 83 S HA 0.301 4.780 4.470 0.015 0.000 0.275 83 S C -2.090 172.525 174.600 0.025 0.000 1.123 83 S CA -0.654 57.568 58.200 0.036 0.000 0.907 83 S CB 1.454 64.670 63.200 0.026 0.000 1.081 83 S HN 0.304 8.748 8.310 0.135 -0.053 0.476 84 I N 2.989 123.540 120.570 -0.032 0.000 2.607 84 I HA 0.189 4.266 4.170 -0.156 0.000 0.290 84 I C -2.011 174.037 176.117 -0.116 0.000 1.129 84 I CA -3.036 58.205 61.300 -0.099 0.000 1.042 84 I CB 1.450 39.402 38.000 -0.079 0.000 1.242 84 I HN 0.055 8.248 8.210 -0.028 0.000 0.421 85 P HA 0.410 4.804 4.420 -0.043 0.000 0.293 85 P C -0.212 177.057 177.300 -0.051 0.000 1.304 85 P CA -1.133 61.911 63.100 -0.094 0.000 0.767 85 P CB 1.199 32.839 31.700 -0.101 0.000 1.247 86 S N -0.677 115.019 115.700 -0.007 0.000 2.359 86 S HA -0.321 4.151 4.470 0.003 0.000 0.224 86 S C 2.469 177.081 174.600 0.019 0.000 1.035 86 S CA 3.454 61.659 58.200 0.008 0.000 1.018 86 S CB -0.545 62.666 63.200 0.020 0.000 0.876 86 S HN 0.241 8.556 8.310 0.009 0.000 0.448 87 G N 1.169 109.987 108.800 0.030 0.000 2.395 87 G HA2 -0.039 3.951 3.960 0.049 0.000 0.214 87 G HA3 -0.039 3.954 3.960 0.054 0.000 0.214 87 G C 1.344 176.284 174.900 0.067 0.000 1.177 87 G CA 1.640 46.769 45.100 0.048 0.000 0.794 87 G HN 0.037 8.346 8.290 0.031 0.000 0.532 88 V N 3.242 123.183 119.914 0.044 0.000 2.759 88 V HA -0.319 3.918 4.120 0.195 0.000 0.256 88 V C 1.950 178.095 176.094 0.085 0.000 1.080 88 V CA 2.197 64.549 62.300 0.087 0.000 1.101 88 V CB -0.235 31.567 31.823 -0.035 0.000 0.698 88 V HN -0.135 8.056 8.190 0.003 0.000 0.477 89 L N 1.077 122.309 121.223 0.015 0.000 2.027 89 L HA -0.382 3.934 4.340 -0.041 0.000 0.206 89 L C 1.112 177.988 176.870 0.011 0.000 1.074 89 L CA 3.294 58.128 54.840 -0.010 0.000 0.745 89 L CB -0.039 42.010 42.059 -0.016 0.000 0.898 89 L HN -0.520 7.580 8.230 0.003 0.132 0.433 90 I N -1.995 118.605 120.570 0.049 0.000 2.361 90 I HA -0.540 3.654 4.170 0.041 0.000 0.251 90 I C 0.963 177.147 176.117 0.111 0.000 1.133 90 I CA 3.372 64.712 61.300 0.067 0.000 1.413 90 I CB -0.459 37.582 38.000 0.068 0.000 1.073 90 I HN -0.660 7.581 8.210 0.051 0.000 0.424 91 F N 1.695 121.635 119.950 -0.016 0.000 2.051 91 F HA -0.336 4.184 4.527 -0.012 0.000 0.296 91 F C 1.175 176.949 175.800 -0.044 0.000 1.122 91 F CA 2.630 60.614 58.000 -0.026 0.000 1.201 91 F CB -0.080 38.899 39.000 -0.035 0.000 0.978 91 F HN -0.579 7.842 8.300 0.228 0.016 0.472 92 V N -2.360 117.345 119.914 -0.348 0.000 2.252 92 V HA -0.628 3.050 4.120 -0.736 0.000 0.249 92 V C 1.483 177.405 176.094 -0.285 0.000 1.056 92 V CA 4.145 66.183 62.300 -0.437 0.000 1.022 92 V CB -0.491 31.153 31.823 -0.300 0.000 0.641 92 V HN 0.072 8.078 8.190 -0.129 0.106 0.445 93 A N -0.132 122.603 122.820 -0.141 0.000 1.858 93 A HA -0.312 3.963 4.320 -0.075 0.000 0.216 93 A C 1.755 179.321 177.584 -0.029 0.000 1.190 93 A CA 3.147 55.142 52.037 -0.069 0.000 0.617 93 A CB -0.325 18.659 19.000 -0.026 0.000 0.827 93 A HN -0.222 7.864 8.150 -0.106 0.000 0.443 94 K N -1.491 118.916 120.400 0.011 0.000 2.167 94 K HA -0.128 4.418 4.320 0.093 -0.170 0.203 94 K C 2.236 178.913 176.600 0.127 0.000 1.052 94 K CA 2.272 58.613 56.287 0.090 0.000 0.956 94 K CB 0.130 32.706 32.500 0.126 0.000 0.735 94 K HN 0.002 8.154 8.250 0.016 0.108 0.451 95 A N -0.108 122.717 122.820 0.008 0.000 1.858 95 A HA -0.287 4.030 4.320 -0.005 0.000 0.216 95 A C 1.523 179.064 177.584 -0.072 0.000 1.190 95 A CA 3.147 55.138 52.037 -0.076 0.000 0.617 95 A CB -0.566 18.178 19.000 -0.428 0.000 0.827 95 A HN 0.326 8.427 8.150 -0.082 0.000 0.443 96 A N -2.641 120.100 122.820 -0.132 0.000 2.016 96 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 96 A C 1.654 179.266 177.584 0.046 0.000 1.162 96 A CA 2.565 54.563 52.037 -0.065 0.000 0.662 96 A CB -0.206 18.682 19.000 -0.188 0.000 0.812 96 A HN -0.447 7.574 8.150 -0.216 0.000 0.450 97 Q N -1.527 118.312 119.800 0.065 0.000 2.297 97 Q HA -0.170 4.219 4.340 0.081 0.000 0.204 97 Q C 1.917 178.020 176.000 0.172 0.000 0.962 97 Q CA 2.414 58.276 55.803 0.099 0.000 0.879 97 Q CB -0.179 28.606 28.738 0.077 0.000 0.947 97 Q HN 0.018 8.310 8.270 0.038 0.000 0.462 98 F N 3.391 123.364 119.950 0.037 0.000 2.098 98 F HA -0.276 4.271 4.527 0.034 0.000 0.294 98 F C 1.457 177.293 175.800 0.061 0.000 1.107 98 F CA 1.777 59.809 58.000 0.054 0.000 1.234 98 F CB -0.141 38.907 39.000 0.080 0.000 1.002 98 F HN -0.484 7.977 8.300 0.300 0.018 0.472 99 Y N -1.005 119.385 120.300 0.149 0.000 2.163 99 Y HA -0.458 4.155 4.550 0.105 0.000 0.288 99 Y C 1.924 177.874 175.900 0.084 0.000 1.136 99 Y CA 3.829 61.969 58.100 0.067 0.000 1.147 99 Y CB 0.520 38.955 38.460 -0.042 0.000 0.987 99 Y HN 0.207 8.536 8.280 0.264 0.109 0.509 100 M N -1.760 117.863 119.600 0.039 0.000 2.156 100 M HA -0.317 4.152 4.480 -0.018 0.000 0.264 100 M C 2.143 178.404 176.300 -0.066 0.000 1.067 100 M CA 3.440 58.737 55.300 -0.004 0.000 1.131 100 M CB -0.288 32.353 32.600 0.069 0.000 1.368 100 M HN 0.257 8.507 8.290 0.122 0.113 0.416 101 T N -1.378 113.163 114.554 -0.022 0.000 2.962 101 T HA -0.262 4.068 4.350 -0.034 0.000 0.270 101 T C 0.899 175.582 174.700 -0.029 0.000 1.088 101 T CA 2.937 65.028 62.100 -0.015 0.000 1.127 101 T CB -0.356 68.526 68.868 0.024 0.000 0.883 101 T HN -0.105 8.150 8.240 0.025 0.000 0.493 102 N N 0.955 119.631 118.700 -0.041 0.000 2.413 102 N HA -0.061 4.660 4.740 -0.032 0.000 0.193 102 N C -0.216 175.214 175.510 -0.134 0.000 1.043 102 N CA 2.651 55.668 53.050 -0.055 0.000 0.910 102 N CB 1.012 39.512 38.487 0.022 0.000 1.111 102 N HN -0.609 7.616 8.380 -0.039 0.132 0.452 103 A N -2.810 119.827 122.820 -0.304 0.000 2.423 103 A HA 0.378 4.670 4.320 -0.196 -0.089 0.246 103 A C 0.989 178.430 177.584 -0.239 0.000 1.278 103 A CA -0.506 51.320 52.037 -0.352 0.000 0.903 103 A CB -0.182 18.426 19.000 -0.652 0.000 0.997 103 A HN 0.609 8.382 8.150 -0.441 0.113 0.510 104 G N -1.605 107.103 108.800 -0.154 0.000 2.623 104 G HA2 -0.093 3.867 3.960 0.001 0.000 0.214 104 G HA3 -0.093 3.827 3.960 -0.065 0.000 0.214 104 G C -0.121 174.742 174.900 -0.063 0.000 1.138 104 G CA 1.412 46.476 45.100 -0.060 0.000 0.794 104 G HN -0.153 8.039 8.290 -0.165 0.000 0.535 105 L N -7.698 113.481 121.223 -0.073 0.000 2.614 105 L HA 0.426 4.738 4.340 -0.047 0.000 0.185 105 L C 1.121 177.964 176.870 -0.045 0.000 1.098 105 L CA 0.537 55.344 54.840 -0.055 0.000 0.852 105 L CB 0.628 42.657 42.059 -0.050 0.000 1.213 105 L HN -0.987 7.125 8.230 -0.095 0.062 0.491 106 T N -2.146 112.378 114.554 -0.050 0.000 3.188 106 T HA 0.001 4.337 4.350 -0.025 0.000 0.250 106 T C 1.076 175.757 174.700 -0.032 0.000 1.077 106 T CA 0.903 62.983 62.100 -0.034 0.000 0.967 106 T CB -0.154 68.698 68.868 -0.026 0.000 1.006 106 T HN -0.000 8.201 8.240 -0.064 0.000 0.552 107 G N 3.313 112.086 108.800 -0.046 0.000 2.484 107 G HA2 -0.254 3.675 3.960 -0.052 0.000 0.215 107 G HA3 -0.254 3.822 3.960 -0.039 -0.139 0.215 107 G C 0.192 175.092 174.900 -0.001 0.000 1.219 107 G CA 0.325 45.404 45.100 -0.035 0.000 0.791 107 G HN 0.258 8.381 8.290 -0.058 0.132 0.550 108 R N -4.156 116.340 120.500 -0.006 0.000 3.426 108 R HA -0.254 4.080 4.340 -0.009 0.000 0.478 108 R C -0.803 175.496 176.300 -0.002 0.000 0.673 108 R CA 1.224 57.323 56.100 -0.003 0.000 1.455 108 R CB -1.280 29.021 30.300 0.002 0.000 2.122 108 R HN 0.413 8.674 8.270 -0.015 0.000 0.418 109 S N 0.050 115.754 115.700 0.007 0.000 2.562 109 S HA 0.134 4.597 4.470 -0.011 0.000 0.246 109 S C -1.456 173.132 174.600 -0.019 0.000 1.056 109 S CA 0.057 58.258 58.200 0.001 0.000 1.042 109 S CB 0.423 63.637 63.200 0.023 0.000 0.822 109 S HN -0.006 8.238 8.310 0.017 0.077 0.465 110 M N 0.331 119.916 119.600 -0.025 0.000 5.452 110 M HA -0.214 4.242 4.480 -0.040 0.000 0.157 110 M C -1.744 174.542 176.300 -0.025 0.000 1.260 110 M CA 0.115 55.388 55.300 -0.045 0.000 1.178 110 M CB 1.260 33.811 32.600 -0.082 0.000 1.107 110 M HN -0.620 7.583 8.290 -0.019 0.075 0.190 111 D N 0.113 120.495 120.400 -0.031 0.000 2.352 111 D HA -0.008 4.653 4.640 0.035 0.000 0.236 111 D C -1.150 175.158 176.300 0.014 0.000 1.148 111 D CA 0.291 54.284 54.000 -0.013 0.000 0.844 111 D CB 0.025 40.784 40.800 -0.068 0.000 0.933 111 D HN 0.178 8.521 8.370 -0.046 0.000 0.507 112 T N -2.934 111.597 114.554 -0.038 0.000 4.013 112 T HA 0.012 4.315 4.350 -0.078 0.000 0.431 112 T C -1.968 172.512 174.700 -0.366 0.000 1.108 112 T CA 0.736 62.773 62.100 -0.105 0.000 1.053 112 T CB 1.115 70.019 68.868 0.060 0.000 1.295 112 T HN -0.610 7.462 8.240 -0.109 0.102 0.437 113 V N 4.162 123.574 119.914 -0.837 0.000 3.156 113 V HA 0.341 4.250 4.120 -0.352 0.000 0.306 113 V C -0.949 174.750 176.094 -0.659 0.000 1.468 113 V CA -2.083 59.857 62.300 -0.599 0.000 1.047 113 V CB 2.703 34.241 31.823 -0.475 0.000 1.078 113 V HN -0.064 7.108 8.190 -1.697 0.000 0.468 114 S N 3.553 119.033 115.700 -0.368 0.000 4.053 114 S HA -0.018 4.337 4.470 -0.192 0.000 0.184 114 S C -1.036 173.416 174.600 -0.247 0.000 1.324 114 S CA -0.074 57.983 58.200 -0.239 0.000 0.956 114 S CB -1.406 61.708 63.200 -0.144 0.000 1.503 114 S HN 0.021 8.160 8.310 -0.284 0.000 0.440 115 Y N 1.814 121.898 120.300 -0.359 0.000 3.202 115 Y HA -0.325 3.906 4.550 -0.531 0.000 0.360 115 Y C 1.803 177.357 175.900 -0.578 0.000 1.233 115 Y CA 0.881 58.583 58.100 -0.664 0.000 1.577 115 Y CB 0.072 37.655 38.460 -1.461 0.000 1.129 115 Y HN -0.481 7.443 8.280 -0.474 0.072 0.617 116 N N 2.763 121.334 118.700 -0.216 0.000 2.515 116 N HA -0.224 4.460 4.740 -0.093 0.000 0.185 116 N C 0.965 176.407 175.510 -0.113 0.000 1.109 116 N CA 0.783 53.765 53.050 -0.113 0.000 0.903 116 N CB -0.092 38.416 38.487 0.036 0.000 0.969 116 N HN 0.357 8.714 8.380 -0.038 0.000 0.450 117 F N -0.780 119.063 119.950 -0.179 0.000 2.225 117 F HA -0.317 4.000 4.527 -0.350 0.000 0.302 117 F C 0.574 176.171 175.800 -0.339 0.000 1.068 117 F CA 0.812 58.618 58.000 -0.323 0.000 1.327 117 F CB -1.165 37.601 39.000 -0.389 0.000 1.043 117 F HN -0.217 7.596 8.300 -0.679 0.080 0.506 118 A N -4.643 118.051 122.820 -0.210 0.000 2.119 118 A HA -0.146 4.065 4.320 -0.182 0.000 0.217 118 A C 0.607 178.230 177.584 0.064 0.000 1.153 118 A CA 1.592 53.535 52.037 -0.156 0.000 0.692 118 A CB 0.460 19.349 19.000 -0.186 0.000 0.799 118 A HN -0.049 7.921 8.150 -0.214 0.052 0.458 119 T N -5.101 109.452 114.554 -0.001 0.000 3.192 119 T HA 0.160 4.530 4.350 0.034 0.000 0.295 119 T C -0.914 173.762 174.700 -0.040 0.000 0.947 119 T CA 0.112 62.216 62.100 0.007 0.000 0.916 119 T CB 0.901 69.776 68.868 0.010 0.000 1.169 119 T HN -0.218 7.832 8.240 -0.044 0.164 0.540 120 E N 0.229 120.362 120.200 -0.111 0.000 2.433 120 E HA 0.311 4.533 4.350 -0.212 0.000 0.264 120 E C -2.362 173.998 176.600 -0.401 0.000 0.960 120 E CA -2.131 54.096 56.400 -0.288 0.000 0.866 120 E CB 3.732 33.170 29.700 -0.436 0.000 1.615 120 E HN -0.766 7.428 8.360 -0.091 0.112 0.442 121 I N -3.595 116.483 120.570 -0.820 0.000 7.982 121 I HA -0.168 3.543 4.170 -0.765 0.000 0.126 121 I C -2.603 173.347 176.117 -0.277 0.000 1.849 121 I CA -0.567 60.385 61.300 -0.580 0.000 2.037 121 I CB -0.519 37.246 38.000 -0.392 0.000 3.748 121 I HN 0.077 7.481 8.210 -1.343 0.000 0.169 122 P HA 0.119 4.405 4.420 -0.223 0.000 0.263 122 P C 0.632 177.841 177.300 -0.152 0.000 1.195 122 P CA -0.181 62.720 63.100 -0.331 0.000 0.762 122 P CB 0.817 31.939 31.700 -0.963 0.000 0.799 123 S N 3.561 119.212 115.700 -0.083 0.000 2.414 123 S HA -0.435 4.013 4.470 -0.035 0.000 0.241 123 S C 1.066 175.646 174.600 -0.034 0.000 1.079 123 S CA 3.116 61.294 58.200 -0.038 0.000 1.087 123 S CB -0.424 62.770 63.200 -0.010 0.000 0.927 123 S HN 0.459 8.725 8.310 -0.074 0.000 0.456 124 T N 1.428 115.971 114.554 -0.019 0.000 2.770 124 T HA -0.106 4.238 4.350 -0.011 0.000 0.263 124 T C 2.144 176.823 174.700 -0.034 0.000 1.039 124 T CA 2.664 64.762 62.100 -0.003 0.000 1.142 124 T CB 0.030 68.930 68.868 0.053 0.000 0.868 124 T HN -0.269 7.935 8.240 -0.016 0.026 0.435 125 I N 0.378 120.938 120.570 -0.016 0.000 2.546 125 I HA -0.173 3.965 4.170 -0.053 0.000 0.255 125 I C 1.772 177.630 176.117 -0.431 0.000 1.163 125 I CA 0.781 62.069 61.300 -0.021 0.000 1.457 125 I CB -2.033 36.127 38.000 0.267 0.000 1.092 125 I HN -0.354 7.853 8.210 -0.005 0.000 0.434 126 L N 1.069 122.130 121.223 -0.271 0.000 2.189 126 L HA -0.353 3.742 4.340 -0.407 0.000 0.214 126 L C 0.766 177.415 176.870 -0.368 0.000 1.097 126 L CA 3.093 57.745 54.840 -0.314 0.000 0.764 126 L CB -0.447 41.564 42.059 -0.080 0.000 0.900 126 L HN -0.473 7.677 8.230 -0.089 0.027 0.436 127 K N -4.843 115.387 120.400 -0.284 0.000 2.366 127 K HA -0.111 4.104 4.320 -0.176 0.000 0.198 127 K C 1.758 178.201 176.600 -0.261 0.000 1.044 127 K CA 0.878 57.038 56.287 -0.212 0.000 0.973 127 K CB -0.338 32.090 32.500 -0.120 0.000 0.767 127 K HN -0.716 7.362 8.250 -0.232 0.034 0.475 128 K N 0.009 120.156 120.400 -0.421 0.000 2.418 128 K HA -0.043 4.152 4.320 -0.210 0.000 0.195 128 K C 1.389 177.636 176.600 -0.589 0.000 1.035 128 K CA -0.039 56.005 56.287 -0.406 0.000 1.003 128 K CB -0.243 32.120 32.500 -0.228 0.000 0.793 128 K HN -0.194 7.573 8.250 -0.521 0.170 0.494 129 L N -2.247 118.371 121.223 -1.009 0.000 2.042 129 L HA -0.259 4.002 4.340 -0.131 0.000 0.210 129 L C 0.011 176.840 176.870 -0.069 0.000 1.076 129 L CA 3.104 57.673 54.840 -0.451 0.000 0.749 129 L CB -0.197 41.704 42.059 -0.264 0.000 0.893 129 L HN -0.674 6.678 8.230 -1.218 0.147 0.432 130 N N -3.351 115.300 118.700 -0.082 0.000 2.405 130 N HA 0.244 5.045 4.740 0.101 0.000 0.175 130 N C -0.634 174.931 175.510 0.092 0.000 1.051 130 N CA 1.961 55.029 53.050 0.030 0.000 0.899 130 N CB -1.107 37.363 38.487 -0.029 0.000 1.000 130 N HN -0.561 7.706 8.380 -0.187 0.000 0.451 131 P HA -0.053 4.387 4.420 0.034 0.000 0.234 131 P C -0.614 176.764 177.300 0.131 0.000 1.167 131 P CA 1.168 64.312 63.100 0.072 0.000 0.763 131 P CB -0.329 31.395 31.700 0.040 0.000 0.835 132 Y N -3.673 116.636 120.300 0.016 0.000 2.109 132 Y HA -0.173 4.389 4.550 0.020 0.000 0.285 132 Y C -0.056 175.857 175.900 0.022 0.000 1.131 132 Y CA 1.157 59.272 58.100 0.026 0.000 1.121 132 Y CB 0.454 38.941 38.460 0.045 0.000 0.987 132 Y HN -0.416 8.089 8.280 0.457 0.049 0.495 133 R N -3.102 117.036 120.500 -0.603 0.000 2.707 133 R HA 0.124 4.301 4.340 -0.272 0.000 0.272 133 R C -0.347 175.737 176.300 -0.360 0.000 1.011 133 R CA -1.178 54.616 56.100 -0.511 0.000 0.893 133 R CB 2.229 32.103 30.300 -0.711 0.000 1.233 133 R HN -0.250 7.570 8.270 -0.751 0.000 0.464 134 K N 0.430 120.709 120.400 -0.201 0.000 8.623 134 K HA -0.407 3.851 4.320 -0.104 0.000 0.494 134 K C 0.743 177.291 176.600 -0.086 0.000 0.366 134 K CA 3.098 59.310 56.287 -0.126 0.000 1.954 134 K CB -0.678 31.756 32.500 -0.110 0.000 0.699 134 K HN 0.754 8.899 8.250 -0.175 0.000 0.968 135 M N -5.985 113.570 119.600 -0.074 0.000 2.834 135 M HA -0.529 4.153 4.480 -0.016 -0.212 0.157 135 M C -1.111 175.167 176.300 -0.036 0.000 0.683 135 M CA 2.851 58.128 55.300 -0.039 0.000 0.601 135 M CB -0.411 32.168 32.600 -0.034 0.000 2.196 135 M HN 0.458 8.590 8.290 -0.102 0.097 0.264 136 A N -4.426 118.366 122.820 -0.046 0.000 2.467 136 A HA 0.279 4.570 4.320 -0.049 0.000 0.301 136 A C -2.182 175.365 177.584 -0.061 0.000 1.126 136 A CA -0.541 51.466 52.037 -0.050 0.000 0.632 136 A CB 2.911 21.884 19.000 -0.045 0.000 1.331 136 A HN -0.331 7.666 8.150 -0.054 0.121 0.482 137 R N 0.000 120.460 120.500 -0.066 0.000 2.786 137 R HA 0.000 4.296 4.340 -0.073 0.000 0.208 137 R CA 0.000 56.054 56.100 -0.077 0.000 0.921 137 R CB 0.000 30.234 30.300 -0.111 0.000 0.687 137 R HN 0.000 8.233 8.270 -0.061 0.000 0.535