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 1zzp_1_A DATA FIRST_RESID 31 DATA SEQUENCE SGAITKGVVL DSTEALCLAI SRNSEQMASH SAVLEAGKNL YSFCVSYVDS DATA SEQUENCE IQQMRNKFAF REAINKLENN LRELQICPAT AGSGPAATQD FSKLLSSVKE DATA SEQUENCE ISDIVQRLE 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 31 S HA 0.000 4.396 4.470 -0.124 0.000 0.327 31 S C 0.000 174.529 174.600 -0.118 0.000 1.055 31 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 31 S CB 0.000 63.040 63.200 -0.267 0.000 0.593 32 G N 3.567 112.323 108.800 -0.073 0.000 2.947 32 G HA2 -0.241 3.694 3.960 -0.041 0.000 0.251 32 G HA3 -0.241 3.682 3.960 -0.062 0.000 0.251 32 G C -1.667 173.210 174.900 -0.039 0.000 1.481 32 G CA -0.054 45.014 45.100 -0.054 0.000 1.006 32 G HN -0.181 8.073 8.290 -0.059 0.000 0.561 33 A N 2.071 124.870 122.820 -0.035 0.000 2.661 33 A HA 0.269 4.587 4.320 -0.003 0.000 0.278 33 A C -0.826 176.763 177.584 0.008 0.000 1.090 33 A CA -0.397 51.635 52.037 -0.008 0.000 0.969 33 A CB 1.543 20.543 19.000 0.001 0.000 1.240 33 A HN 0.269 8.391 8.150 -0.046 0.000 0.578 34 I N 0.340 120.891 120.570 -0.031 0.000 8.032 34 I HA -0.356 3.741 4.170 -0.121 0.000 0.126 34 I C -1.766 174.376 176.117 0.041 0.000 1.845 34 I CA 0.204 61.492 61.300 -0.020 0.000 2.048 34 I CB -1.922 36.124 38.000 0.077 0.000 3.748 34 I HN -0.199 7.968 8.210 -0.072 0.000 0.173 35 T N 0.993 115.502 114.554 -0.075 0.000 2.693 35 T HA 0.324 4.791 4.350 0.195 0.000 0.278 35 T C 0.015 174.368 174.700 -0.579 0.000 0.994 35 T CA -1.753 60.278 62.100 -0.115 0.000 1.033 35 T CB 3.398 72.246 68.868 -0.034 0.000 1.342 35 T HN -0.237 7.919 8.240 -0.140 0.000 0.538 36 K N 1.925 121.893 120.400 -0.720 0.000 2.148 36 K HA -0.238 3.458 4.320 -1.041 0.000 0.204 36 K C 1.850 178.271 176.600 -0.298 0.000 1.050 36 K CA 3.641 59.511 56.287 -0.694 0.000 0.942 36 K CB -0.386 31.887 32.500 -0.380 0.000 0.724 36 K HN 0.637 8.682 8.250 -0.342 0.000 0.446 37 G N -1.264 107.418 108.800 -0.197 0.000 2.421 37 G HA2 -0.208 3.697 3.960 -0.093 0.000 0.216 37 G HA3 -0.208 3.693 3.960 -0.099 0.000 0.216 37 G C 1.595 176.417 174.900 -0.131 0.000 1.171 37 G CA 1.960 46.986 45.100 -0.122 0.000 0.775 37 G HN -0.390 7.774 8.290 -0.186 0.014 0.543 38 V N 2.456 122.268 119.914 -0.171 0.000 2.427 38 V HA -0.300 3.716 4.120 -0.173 0.000 0.248 38 V C 2.023 178.008 176.094 -0.182 0.000 1.051 38 V CA 3.084 65.264 62.300 -0.199 0.000 1.048 38 V CB -0.439 31.230 31.823 -0.257 0.000 0.666 38 V HN -0.829 7.250 8.190 -0.184 0.000 0.456 39 V N 0.416 120.227 119.914 -0.172 0.000 2.343 39 V HA -0.466 3.701 4.120 0.078 0.000 0.247 39 V C 2.308 178.404 176.094 0.003 0.000 1.051 39 V CA 4.238 66.509 62.300 -0.049 0.000 1.036 39 V CB -0.537 31.201 31.823 -0.141 0.000 0.654 39 V HN 0.069 7.937 8.190 -0.251 0.171 0.451 40 L N 0.109 121.309 121.223 -0.038 0.000 2.017 40 L HA -0.314 4.043 4.340 0.029 0.000 0.208 40 L C 2.303 179.177 176.870 0.006 0.000 1.073 40 L CA 3.377 58.217 54.840 -0.000 0.000 0.745 40 L CB -0.372 41.679 42.059 -0.013 0.000 0.894 40 L HN 0.316 8.382 8.230 -0.093 0.108 0.432 41 D N -1.236 119.152 120.400 -0.021 0.000 2.190 41 D HA -0.357 4.278 4.640 -0.007 0.000 0.200 41 D C 2.541 178.851 176.300 0.016 0.000 0.992 41 D CA 3.796 57.786 54.000 -0.016 0.000 0.854 41 D CB -0.096 40.674 40.800 -0.050 0.000 0.936 41 D HN -0.436 7.905 8.370 -0.048 0.000 0.462 42 S N -0.921 114.805 115.700 0.045 0.000 2.395 42 S HA -0.142 4.404 4.470 0.127 0.000 0.225 42 S C 2.092 176.764 174.600 0.120 0.000 1.027 42 S CA 3.551 61.833 58.200 0.137 0.000 0.965 42 S CB 0.288 63.685 63.200 0.328 0.000 0.812 42 S HN -0.362 7.838 8.310 0.020 0.123 0.482 43 T N 2.600 117.209 114.554 0.093 0.000 2.904 43 T HA -0.250 4.148 4.350 0.080 0.000 0.267 43 T C 1.707 176.441 174.700 0.057 0.000 1.059 43 T CA 3.649 65.794 62.100 0.074 0.000 1.137 43 T CB -0.707 68.199 68.868 0.064 0.000 0.879 43 T HN -0.003 8.188 8.240 0.082 0.099 0.467 44 E N 2.007 122.235 120.200 0.047 0.000 2.051 44 E HA -0.235 4.137 4.350 0.037 0.000 0.189 44 E C 1.722 178.344 176.600 0.038 0.000 0.979 44 E CA 2.470 58.892 56.400 0.036 0.000 0.803 44 E CB 0.005 29.720 29.700 0.025 0.000 0.761 44 E HN 0.063 8.433 8.360 0.044 0.017 0.451 45 A N -0.977 121.867 122.820 0.040 0.000 1.903 45 A HA -0.277 4.061 4.320 0.030 0.000 0.219 45 A C 2.382 179.993 177.584 0.046 0.000 1.191 45 A CA 3.266 55.327 52.037 0.040 0.000 0.638 45 A CB -0.688 18.339 19.000 0.046 0.000 0.823 45 A HN -0.171 8.004 8.150 0.041 0.000 0.451 46 L N -5.609 115.648 121.223 0.057 0.000 2.093 46 L HA -0.197 4.175 4.340 0.053 0.000 0.208 46 L C 1.332 178.237 176.870 0.058 0.000 1.085 46 L CA 2.820 57.695 54.840 0.058 0.000 0.755 46 L CB -1.089 41.007 42.059 0.062 0.000 0.904 46 L HN -0.679 7.590 8.230 0.066 0.000 0.435 47 C N -0.334 118.999 119.300 0.055 0.000 2.413 47 C HA -0.480 4.020 4.460 0.067 0.000 0.277 47 C C 1.829 176.846 174.990 0.044 0.000 1.265 47 C CA 3.941 62.992 59.018 0.054 0.000 1.752 47 C CB -0.357 27.410 27.740 0.046 0.000 1.998 47 C HN -0.565 7.618 8.230 0.053 0.080 0.489 48 L N -0.264 120.980 121.223 0.035 0.000 2.156 48 L HA -0.303 4.049 4.340 0.020 0.000 0.208 48 L C 1.908 178.792 176.870 0.024 0.000 1.095 48 L CA 2.736 57.590 54.840 0.024 0.000 0.770 48 L CB -0.611 41.460 42.059 0.020 0.000 0.914 48 L HN -0.007 8.135 8.230 0.037 0.111 0.439 49 A N -0.930 121.911 122.820 0.033 0.000 1.940 49 A HA -0.388 3.946 4.320 0.023 0.000 0.219 49 A C 2.245 179.851 177.584 0.037 0.000 1.176 49 A CA 3.036 55.093 52.037 0.034 0.000 0.631 49 A CB -0.705 18.320 19.000 0.041 0.000 0.814 49 A HN -0.548 7.515 8.150 0.039 0.110 0.446 50 I N -4.401 116.202 120.570 0.055 0.000 2.439 50 I HA -0.430 3.774 4.170 0.057 0.000 0.251 50 I C 2.414 178.516 176.117 -0.024 0.000 1.139 50 I CA 3.020 64.350 61.300 0.050 0.000 1.438 50 I CB -0.301 37.773 38.000 0.124 0.000 1.085 50 I HN -0.247 7.889 8.210 0.062 0.111 0.427 51 S N -0.544 115.153 115.700 -0.005 0.000 2.515 51 S HA -0.157 4.293 4.470 -0.034 0.000 0.231 51 S C 1.428 176.013 174.600 -0.026 0.000 0.987 51 S CA 2.064 60.252 58.200 -0.019 0.000 0.936 51 S CB -0.250 62.948 63.200 -0.003 0.000 0.766 51 S HN -0.402 7.791 8.310 0.016 0.127 0.528 52 R N 0.096 120.585 120.500 -0.019 0.000 2.210 52 R HA -0.022 4.499 4.340 -0.015 -0.190 0.203 52 R C -0.025 176.256 176.300 -0.031 0.000 1.010 52 R CA 1.474 57.564 56.100 -0.017 0.000 1.008 52 R CB 0.124 30.422 30.300 -0.003 0.000 0.923 52 R HN -0.459 7.677 8.270 -0.009 0.129 0.469 53 N N -2.063 116.603 118.700 -0.055 0.000 2.567 53 N HA -0.176 4.617 4.740 -0.047 -0.081 0.195 53 N C 0.053 175.507 175.510 -0.093 0.000 1.242 53 N CA 1.758 54.759 53.050 -0.082 0.000 0.884 53 N CB -0.133 38.259 38.487 -0.159 0.000 1.007 53 N HN -0.543 7.644 8.380 -0.059 0.157 0.450 54 S N -1.407 114.251 115.700 -0.069 0.000 2.631 54 S HA 0.097 4.527 4.470 -0.065 0.000 0.246 54 S C 0.918 175.496 174.600 -0.037 0.000 1.068 54 S CA 0.824 58.988 58.200 -0.060 0.000 0.995 54 S CB 0.711 63.873 63.200 -0.063 0.000 0.944 54 S HN -0.533 7.601 8.310 -0.056 0.142 0.529 55 E N 1.070 121.252 120.200 -0.029 0.000 2.204 55 E HA -0.192 4.147 4.350 -0.018 0.000 0.194 55 E C 0.545 177.135 176.600 -0.016 0.000 0.989 55 E CA 1.855 58.244 56.400 -0.019 0.000 0.824 55 E CB 0.489 30.181 29.700 -0.014 0.000 0.756 55 E HN -0.572 7.658 8.360 -0.032 0.111 0.477 56 Q N -5.526 114.263 119.800 -0.017 0.000 2.407 56 Q HA 0.131 4.463 4.340 -0.013 0.000 0.231 56 Q C -0.546 175.447 176.000 -0.011 0.000 0.668 56 Q CA 0.120 55.916 55.803 -0.012 0.000 1.042 56 Q CB -0.985 27.749 28.738 -0.007 0.000 1.413 56 Q HN -0.532 7.695 8.270 -0.022 0.030 0.350 57 M N -4.786 114.802 119.600 -0.019 0.000 2.848 57 M HA -0.563 4.005 4.480 -0.029 -0.106 0.162 57 M C 0.446 176.742 176.300 -0.007 0.000 0.676 57 M CA 2.762 58.052 55.300 -0.016 0.000 0.620 57 M CB -1.492 31.105 32.600 -0.004 0.000 2.258 57 M HN 0.312 8.586 8.290 -0.027 0.000 0.266 58 A N 0.321 123.141 122.820 -0.001 0.000 5.236 58 A HA -0.400 4.047 4.320 0.007 -0.122 0.326 58 A C -0.927 176.672 177.584 0.025 0.000 1.825 58 A CA 2.169 54.211 52.037 0.008 0.000 0.710 58 A CB -0.849 18.152 19.000 0.002 0.000 1.383 58 A HN -0.054 8.084 8.150 -0.003 0.010 0.386 59 S N -2.181 113.543 115.700 0.040 0.000 2.579 59 S HA 0.067 4.600 4.470 0.104 0.000 0.290 59 S C 0.193 174.852 174.600 0.099 0.000 1.123 59 S CA -0.513 57.729 58.200 0.071 0.000 0.894 59 S CB 1.769 64.988 63.200 0.031 0.000 1.095 59 S HN -0.276 8.054 8.310 0.034 0.000 0.450 60 H N 3.135 122.259 119.070 0.091 0.000 2.491 60 H HA -0.022 4.679 4.556 0.241 0.000 0.290 60 H C 0.295 175.685 175.328 0.103 0.000 1.050 60 H CA 2.437 58.581 56.048 0.161 0.000 1.309 60 H CB -0.166 29.708 29.762 0.186 0.000 1.392 60 H HN 0.692 9.180 8.280 0.347 0.000 0.554 61 S N -0.749 114.594 115.700 -0.595 0.000 2.607 61 S HA -0.149 3.927 4.470 -0.657 0.000 0.224 61 S C 1.025 175.513 174.600 -0.187 0.000 0.969 61 S CA 1.390 59.289 58.200 -0.501 0.000 0.927 61 S CB -0.594 62.399 63.200 -0.344 0.000 0.772 61 S HN 0.240 8.309 8.310 -0.337 0.039 0.533 62 A N 2.829 125.594 122.820 -0.092 0.000 1.861 62 A HA -0.104 4.198 4.320 -0.030 0.000 0.212 62 A C 0.896 178.479 177.584 -0.002 0.000 1.199 62 A CA 2.913 54.934 52.037 -0.026 0.000 0.613 62 A CB -0.447 18.556 19.000 0.005 0.000 0.846 62 A HN -0.215 7.683 8.150 -0.075 0.207 0.446 63 V N -1.543 118.390 119.914 0.033 0.000 2.626 63 V HA -0.396 3.757 4.120 0.055 0.000 0.252 63 V C 1.001 177.107 176.094 0.019 0.000 1.067 63 V CA 2.685 65.021 62.300 0.061 0.000 1.081 63 V CB 0.295 32.209 31.823 0.151 0.000 0.686 63 V HN -0.618 7.604 8.190 0.053 0.000 0.468 64 L N -1.272 119.935 121.223 -0.027 0.000 2.023 64 L HA -0.341 3.972 4.340 -0.045 0.000 0.205 64 L C 1.652 178.485 176.870 -0.061 0.000 1.073 64 L CA 3.111 57.913 54.840 -0.064 0.000 0.745 64 L CB -0.933 41.044 42.059 -0.136 0.000 0.900 64 L HN -0.480 7.699 8.230 -0.043 0.025 0.435 65 E N -0.541 119.618 120.200 -0.069 0.000 2.058 65 E HA -0.406 3.912 4.350 -0.053 0.000 0.194 65 E C 2.110 178.696 176.600 -0.023 0.000 0.997 65 E CA 3.410 59.782 56.400 -0.047 0.000 0.801 65 E CB -0.095 29.579 29.700 -0.043 0.000 0.746 65 E HN -0.354 7.829 8.360 -0.091 0.123 0.450 66 A N -2.641 120.178 122.820 -0.003 0.000 2.015 66 A HA -0.119 4.224 4.320 0.039 0.000 0.219 66 A C 2.206 179.800 177.584 0.018 0.000 1.163 66 A CA 2.545 54.598 52.037 0.027 0.000 0.646 66 A CB -0.887 18.140 19.000 0.045 0.000 0.806 66 A HN -0.074 8.071 8.150 -0.007 0.000 0.448 67 G N -0.937 107.864 108.800 0.001 0.000 2.421 67 G HA2 -0.366 3.606 3.960 0.020 0.000 0.216 67 G HA3 -0.366 3.670 3.960 -0.015 -0.085 0.216 67 G C 1.477 176.368 174.900 -0.014 0.000 1.171 67 G CA 2.134 47.233 45.100 -0.001 0.000 0.775 67 G HN -0.149 7.911 8.290 -0.006 0.226 0.543 68 K N 1.434 121.810 120.400 -0.041 0.000 2.057 68 K HA -0.279 4.030 4.320 -0.018 0.000 0.206 68 K C 2.604 179.144 176.600 -0.099 0.000 1.050 68 K CA 3.059 59.321 56.287 -0.042 0.000 0.935 68 K CB -0.319 32.147 32.500 -0.056 0.000 0.715 68 K HN -0.152 8.072 8.250 -0.044 0.000 0.439 69 N N 0.396 118.990 118.700 -0.176 0.000 2.104 69 N HA -0.325 4.098 4.740 -0.527 0.000 0.190 69 N C 1.877 176.841 175.510 -0.909 0.000 1.024 69 N CA 3.521 56.289 53.050 -0.470 0.000 0.853 69 N CB 0.189 38.571 38.487 -0.176 0.000 1.008 69 N HN -0.714 7.607 8.380 -0.099 0.000 0.424 70 L N 0.694 121.743 121.223 -0.292 0.000 1.994 70 L HA -0.282 4.181 4.340 0.205 0.000 0.208 70 L C 0.794 177.618 176.870 -0.077 0.000 1.071 70 L CA 3.006 57.817 54.840 -0.048 0.000 0.745 70 L CB -0.796 41.322 42.059 0.099 0.000 0.892 70 L HN -0.310 7.853 8.230 -0.112 0.000 0.431 71 Y N -0.412 119.799 120.300 -0.148 0.000 2.256 71 Y HA -0.548 3.975 4.550 -0.045 0.000 0.288 71 Y C 1.943 177.773 175.900 -0.117 0.000 1.155 71 Y CA 3.543 61.584 58.100 -0.097 0.000 1.203 71 Y CB -0.263 38.142 38.460 -0.091 0.000 0.980 71 Y HN -0.121 8.205 8.280 0.077 0.000 0.530 72 S N 0.481 116.009 115.700 -0.287 0.000 2.345 72 S HA -0.379 3.889 4.470 -0.337 0.000 0.220 72 S C 2.249 176.684 174.600 -0.275 0.000 1.031 72 S CA 4.450 62.433 58.200 -0.362 0.000 0.996 72 S CB -0.226 62.737 63.200 -0.395 0.000 0.882 72 S HN -0.223 7.846 8.310 -0.224 0.107 0.445 73 F N 0.820 120.754 119.950 -0.025 0.000 2.134 73 F HA -0.244 4.288 4.527 0.008 0.000 0.299 73 F C 2.450 178.277 175.800 0.045 0.000 1.097 73 F CA 2.467 60.468 58.000 0.002 0.000 1.264 73 F CB -0.775 38.222 39.000 -0.004 0.000 1.001 73 F HN -0.156 7.563 8.300 -0.968 0.000 0.479 74 C N -1.434 117.981 119.300 0.193 0.000 2.436 74 C HA -0.376 4.370 4.460 0.477 0.000 0.277 74 C C 2.013 177.125 174.990 0.203 0.000 1.241 74 C CA 4.183 63.374 59.018 0.288 0.000 1.721 74 C CB -1.378 26.473 27.740 0.184 0.000 2.043 74 C HN 0.094 8.392 8.230 0.113 0.000 0.472 75 V N -0.005 119.831 119.914 -0.131 0.000 2.392 75 V HA -0.378 3.647 4.120 -0.157 0.000 0.249 75 V C 1.480 177.534 176.094 -0.067 0.000 1.059 75 V CA 4.263 66.435 62.300 -0.213 0.000 1.051 75 V CB -0.376 31.119 31.823 -0.548 0.000 0.658 75 V HN -0.054 7.945 8.190 -0.318 0.000 0.455 76 S N -2.948 112.751 115.700 -0.002 0.000 2.528 76 S HA -0.102 4.365 4.470 -0.005 0.000 0.219 76 S C 0.618 175.273 174.600 0.091 0.000 0.985 76 S CA 0.998 59.220 58.200 0.037 0.000 0.914 76 S CB 0.431 63.669 63.200 0.063 0.000 0.776 76 S HN -0.417 7.878 8.310 -0.002 0.014 0.526 77 Y N 0.419 120.729 120.300 0.015 0.000 2.503 77 Y HA 0.022 4.568 4.550 -0.007 0.000 0.278 77 Y C 1.669 177.552 175.900 -0.028 0.000 1.111 77 Y CA 1.642 59.745 58.100 0.005 0.000 1.270 77 Y CB 1.328 39.809 38.460 0.035 0.000 1.063 77 Y HN -0.567 7.670 8.280 0.258 0.198 0.548 78 V N -3.351 116.399 119.914 -0.273 0.000 3.141 78 V HA -0.338 3.375 4.120 -0.678 0.000 0.265 78 V C 1.154 177.082 176.094 -0.278 0.000 1.126 78 V CA 2.019 64.105 62.300 -0.357 0.000 1.141 78 V CB -0.872 30.904 31.823 -0.077 0.000 0.743 78 V HN -0.518 7.666 8.190 -0.010 0.000 0.492 79 D N -1.729 118.554 120.400 -0.196 0.000 2.378 79 D HA -0.155 4.405 4.640 -0.132 0.000 0.227 79 D C 0.349 176.557 176.300 -0.154 0.000 1.012 79 D CA 1.642 55.558 54.000 -0.140 0.000 0.905 79 D CB -0.221 40.530 40.800 -0.082 0.000 0.895 79 D HN 0.463 8.677 8.370 -0.157 0.062 0.532 80 S N -2.224 113.334 115.700 -0.236 0.000 2.559 80 S HA 0.075 4.464 4.470 -0.135 0.000 0.226 80 S C -0.590 173.866 174.600 -0.240 0.000 1.000 80 S CA -0.183 57.894 58.200 -0.206 0.000 0.948 80 S CB 0.903 63.993 63.200 -0.183 0.000 0.870 80 S HN -0.665 7.344 8.310 -0.341 0.096 0.497 81 I N 3.652 124.046 120.570 -0.293 0.000 2.581 81 I HA -0.219 3.787 4.170 -0.273 0.000 0.285 81 I C 0.149 176.183 176.117 -0.138 0.000 1.129 81 I CA -0.642 60.511 61.300 -0.245 0.000 1.397 81 I CB -1.537 36.323 38.000 -0.233 0.000 1.399 81 I HN -0.590 7.256 8.210 -0.313 0.177 0.537 82 Q N 7.620 127.357 119.800 -0.104 0.000 2.269 82 Q HA -0.274 4.031 4.340 -0.057 0.000 0.201 82 Q C 0.923 176.902 176.000 -0.035 0.000 0.946 82 Q CA 1.506 57.273 55.803 -0.060 0.000 0.877 82 Q CB 0.511 29.220 28.738 -0.049 0.000 0.963 82 Q HN 0.334 8.535 8.270 -0.115 0.000 0.472 83 Q N -0.909 118.871 119.800 -0.034 0.000 2.096 83 Q HA -0.333 4.009 4.340 0.003 0.000 0.208 83 Q C 0.704 176.722 176.000 0.029 0.000 0.993 83 Q CA 2.228 58.031 55.803 -0.001 0.000 0.862 83 Q CB -0.048 28.692 28.738 0.004 0.000 0.915 83 Q HN 0.139 8.375 8.270 -0.057 0.000 0.416 84 M N -7.281 112.338 119.600 0.031 0.000 7.319 84 M HA -0.508 3.999 4.480 0.045 0.000 0.138 84 M C 1.478 177.911 176.300 0.223 0.000 0.480 84 M CA 3.114 58.465 55.300 0.085 0.000 1.311 84 M CB -2.159 30.487 32.600 0.076 0.000 0.421 84 M HN -0.277 8.010 8.290 -0.005 0.000 0.254 85 R N 0.229 120.849 120.500 0.199 0.000 2.377 85 R HA -0.179 4.342 4.340 0.303 0.000 0.207 85 R C -0.200 176.232 176.300 0.220 0.000 1.075 85 R CA 2.346 58.571 56.100 0.208 0.000 1.035 85 R CB -0.649 29.688 30.300 0.062 0.000 0.857 85 R HN 0.238 8.582 8.270 0.125 0.000 0.475 86 N N -2.623 116.199 118.700 0.203 0.000 2.273 86 N HA 0.059 4.899 4.740 0.167 0.000 0.192 86 N C 0.458 176.081 175.510 0.188 0.000 1.132 86 N CA 0.496 53.646 53.050 0.167 0.000 0.887 86 N CB 0.136 38.681 38.487 0.097 0.000 1.048 86 N HN -0.159 8.201 8.380 0.172 0.123 0.490 87 K N 2.548 123.041 120.400 0.155 0.000 2.103 87 K HA -0.264 4.085 4.320 0.048 0.000 0.207 87 K C 1.543 178.181 176.600 0.064 0.000 1.048 87 K CA 2.842 59.156 56.287 0.044 0.000 0.930 87 K CB -0.481 31.955 32.500 -0.106 0.000 0.716 87 K HN -0.249 7.959 8.250 0.165 0.141 0.444 88 F N -1.075 118.910 119.950 0.059 0.000 2.126 88 F HA -0.403 4.155 4.527 0.051 0.000 0.299 88 F C 1.827 177.668 175.800 0.068 0.000 1.096 88 F CA 3.492 61.524 58.000 0.054 0.000 1.255 88 F CB -1.424 37.597 39.000 0.035 0.000 0.997 88 F HN -0.689 7.896 8.300 0.498 0.014 0.479 89 A N 0.109 123.095 122.820 0.277 0.000 1.849 89 A HA -0.309 4.253 4.320 0.155 -0.148 0.217 89 A C 2.035 179.722 177.584 0.172 0.000 1.202 89 A CA 2.790 54.941 52.037 0.189 0.000 0.629 89 A CB -0.766 18.336 19.000 0.170 0.000 0.834 89 A HN -0.737 7.516 8.150 0.309 0.083 0.447 90 F N -0.382 119.611 119.950 0.072 0.000 2.102 90 F HA -0.405 4.168 4.527 0.076 0.000 0.298 90 F C 1.683 177.517 175.800 0.057 0.000 1.105 90 F CA 3.389 61.429 58.000 0.068 0.000 1.239 90 F CB 0.321 39.364 39.000 0.073 0.000 0.991 90 F HN -0.887 7.615 8.300 0.337 0.000 0.474 91 R N -0.967 119.645 120.500 0.186 0.000 2.080 91 R HA -0.484 3.910 4.340 0.090 0.000 0.236 91 R C 1.957 178.246 176.300 -0.018 0.000 1.137 91 R CA 3.806 59.943 56.100 0.062 0.000 0.943 91 R CB -0.199 30.105 30.300 0.006 0.000 0.846 91 R HN 0.434 8.857 8.270 0.256 0.000 0.431 92 E N -1.715 118.499 120.200 0.024 0.000 2.130 92 E HA -0.331 4.043 4.350 0.040 0.000 0.196 92 E C 2.119 178.707 176.600 -0.019 0.000 0.998 92 E CA 2.800 59.218 56.400 0.030 0.000 0.806 92 E CB -0.751 28.993 29.700 0.073 0.000 0.738 92 E HN 0.171 8.460 8.360 0.068 0.111 0.459 93 A N -0.878 121.891 122.820 -0.085 0.000 1.902 93 A HA -0.243 4.033 4.320 -0.073 0.000 0.217 93 A C 2.091 179.588 177.584 -0.145 0.000 1.181 93 A CA 2.977 54.933 52.037 -0.136 0.000 0.623 93 A CB -0.927 17.937 19.000 -0.227 0.000 0.818 93 A HN -0.383 7.619 8.150 -0.085 0.097 0.443 94 I N -1.714 118.736 120.570 -0.200 0.000 2.226 94 I HA -0.545 3.569 4.170 -0.092 0.000 0.245 94 I C 1.565 177.753 176.117 0.118 0.000 1.100 94 I CA 3.338 64.591 61.300 -0.078 0.000 1.374 94 I CB -0.474 37.468 38.000 -0.098 0.000 1.057 94 I HN -0.732 7.204 8.210 -0.274 0.110 0.413 95 N N -0.124 118.631 118.700 0.092 0.000 2.149 95 N HA -0.404 4.475 4.740 0.232 0.000 0.188 95 N C 1.711 177.240 175.510 0.032 0.000 1.019 95 N CA 3.532 56.651 53.050 0.115 0.000 0.857 95 N CB -0.072 38.458 38.487 0.071 0.000 0.997 95 N HN -0.155 8.136 8.380 0.028 0.105 0.426 96 K N 0.090 120.492 120.400 0.005 0.000 2.044 96 K HA -0.348 4.107 4.320 -0.023 -0.149 0.210 96 K C 2.436 179.017 176.600 -0.032 0.000 1.049 96 K CA 3.042 59.317 56.287 -0.019 0.000 0.927 96 K CB -0.520 31.966 32.500 -0.024 0.000 0.713 96 K HN -0.347 7.799 8.250 -0.001 0.103 0.443 97 L N -1.576 119.641 121.223 -0.011 0.000 2.127 97 L HA -0.368 3.952 4.340 -0.033 0.000 0.211 97 L C 1.366 178.181 176.870 -0.093 0.000 1.089 97 L CA 3.379 58.208 54.840 -0.017 0.000 0.757 97 L CB -0.452 41.632 42.059 0.043 0.000 0.899 97 L HN -0.661 7.497 8.230 0.006 0.075 0.434 98 E N -1.026 119.082 120.200 -0.152 0.000 2.012 98 E HA -0.394 3.551 4.350 -0.675 0.000 0.197 98 E C 2.255 178.698 176.600 -0.261 0.000 1.007 98 E CA 3.401 59.545 56.400 -0.428 0.000 0.816 98 E CB -0.594 28.806 29.700 -0.500 0.000 0.762 98 E HN -0.536 7.655 8.360 -0.036 0.148 0.451 99 N N -2.979 115.626 118.700 -0.159 0.000 2.512 99 N HA -0.286 4.377 4.740 -0.128 0.000 0.183 99 N C 2.055 177.502 175.510 -0.106 0.000 1.073 99 N CA 2.154 55.134 53.050 -0.118 0.000 0.911 99 N CB -0.569 37.870 38.487 -0.079 0.000 0.964 99 N HN -0.260 8.043 8.380 -0.127 0.000 0.447 100 N N 1.234 119.871 118.700 -0.106 0.000 2.173 100 N HA -0.145 4.539 4.740 -0.094 0.000 0.184 100 N C 1.733 177.170 175.510 -0.122 0.000 1.025 100 N CA 3.046 56.036 53.050 -0.100 0.000 0.852 100 N CB 0.200 38.640 38.487 -0.078 0.000 0.998 100 N HN -0.411 7.699 8.380 -0.112 0.203 0.427 101 L N -0.673 120.475 121.223 -0.124 0.000 2.141 101 L HA -0.379 3.891 4.340 -0.117 0.000 0.209 101 L C 2.067 178.870 176.870 -0.112 0.000 1.094 101 L CA 2.933 57.702 54.840 -0.119 0.000 0.763 101 L CB -0.562 41.425 42.059 -0.120 0.000 0.908 101 L HN 0.030 8.182 8.230 -0.130 0.000 0.437 102 R N -1.845 118.582 120.500 -0.122 0.000 2.097 102 R HA -0.450 3.833 4.340 -0.095 0.000 0.236 102 R C 2.877 179.126 176.300 -0.086 0.000 1.135 102 R CA 3.844 59.883 56.100 -0.102 0.000 0.934 102 R CB -0.367 29.870 30.300 -0.106 0.000 0.846 102 R HN -0.491 7.605 8.270 -0.141 0.090 0.431 103 E N -1.494 118.649 120.200 -0.095 0.000 2.347 103 E HA -0.246 4.057 4.350 -0.078 0.000 0.196 103 E C 1.105 177.632 176.600 -0.122 0.000 1.008 103 E CA 1.805 58.148 56.400 -0.095 0.000 0.852 103 E CB -0.146 29.498 29.700 -0.093 0.000 0.783 103 E HN -0.679 7.621 8.360 -0.101 0.000 0.505 104 L N -1.947 119.189 121.223 -0.144 0.000 2.395 104 L HA -0.097 4.071 4.340 -0.286 0.000 0.218 104 L C 1.443 178.285 176.870 -0.046 0.000 1.130 104 L CA 0.937 55.663 54.840 -0.190 0.000 0.826 104 L CB 0.101 42.019 42.059 -0.235 0.000 0.941 104 L HN -0.592 7.395 8.230 -0.132 0.164 0.451 105 Q N -1.599 118.193 119.800 -0.013 0.000 1.565 105 Q HA -0.319 4.117 4.340 0.160 0.000 0.499 105 Q C 1.257 177.294 176.000 0.061 0.000 0.982 105 Q CA 3.215 59.063 55.803 0.075 0.000 0.894 105 Q CB 0.273 29.023 28.738 0.019 0.000 0.939 105 Q HN -0.396 7.684 8.270 -0.052 0.160 0.381 106 I N -5.446 115.116 120.570 -0.013 0.000 4.505 106 I HA 0.081 4.162 4.170 -0.148 0.000 0.294 106 I C -1.473 174.608 176.117 -0.060 0.000 1.144 106 I CA 0.418 61.677 61.300 -0.068 0.000 1.325 106 I CB 1.777 39.757 38.000 -0.033 0.000 1.663 106 I HN 0.338 8.541 8.210 -0.012 0.000 0.454 107 C N 0.351 119.627 119.300 -0.039 0.000 0.168 107 C HA -0.209 4.232 4.460 -0.031 0.000 0.017 107 C C -1.731 173.240 174.990 -0.031 0.000 0.171 107 C CA -0.470 58.526 59.018 -0.036 0.000 0.499 107 C CB -0.906 26.808 27.740 -0.044 0.000 3.212 107 C HN -0.101 8.112 8.230 -0.028 0.000 1.118 108 P HA -0.203 4.206 4.420 -0.018 0.000 0.211 108 P C -1.104 176.183 177.300 -0.022 0.000 1.181 108 P CA 2.150 65.238 63.100 -0.021 0.000 0.929 108 P CB 0.400 32.089 31.700 -0.018 0.000 0.789 109 A N -9.116 113.690 122.820 -0.022 0.000 2.577 109 A HA 0.205 4.510 4.320 -0.024 0.000 0.195 109 A C -0.360 177.212 177.584 -0.020 0.000 1.407 109 A CA 0.285 52.309 52.037 -0.021 0.000 1.056 109 A CB 0.725 19.716 19.000 -0.016 0.000 1.165 109 A HN -0.337 7.800 8.150 -0.022 0.000 0.472 110 T N 1.078 115.619 114.554 -0.022 0.000 2.665 110 T HA -0.360 3.980 4.350 -0.016 0.000 0.268 110 T C 1.269 175.957 174.700 -0.020 0.000 1.035 110 T CA 3.175 65.263 62.100 -0.020 0.000 1.151 110 T CB 0.263 69.117 68.868 -0.023 0.000 0.862 110 T HN -0.233 7.993 8.240 -0.023 0.000 0.438 111 A N 0.860 123.664 122.820 -0.027 0.000 1.821 111 A HA 0.005 4.313 4.320 -0.021 0.000 0.215 111 A C 0.054 177.628 177.584 -0.016 0.000 1.214 111 A CA 1.580 53.602 52.037 -0.025 0.000 0.608 111 A CB 0.349 19.326 19.000 -0.039 0.000 0.862 111 A HN -0.721 7.410 8.150 -0.032 0.000 0.448 112 G N -1.996 106.791 108.800 -0.021 0.000 2.728 112 G HA2 0.298 4.319 3.960 -0.009 0.000 0.296 112 G HA3 0.298 4.249 3.960 -0.015 0.000 0.296 112 G C -0.284 174.605 174.900 -0.018 0.000 1.401 112 G CA -0.841 44.250 45.100 -0.015 0.000 1.007 112 G HN -0.030 8.242 8.290 -0.030 0.000 0.527 113 S N 4.008 119.701 115.700 -0.013 0.000 2.522 113 S HA -0.131 4.331 4.470 -0.015 0.000 0.227 113 S C 0.502 175.095 174.600 -0.011 0.000 0.986 113 S CA 0.731 58.923 58.200 -0.012 0.000 0.929 113 S CB 0.123 63.317 63.200 -0.010 0.000 0.769 113 S HN 0.587 8.891 8.310 -0.010 0.000 0.529 114 G N 1.964 110.758 108.800 -0.010 0.000 3.400 114 G HA2 -0.112 3.842 3.960 -0.010 0.000 0.111 114 G HA3 -0.112 3.843 3.960 -0.007 0.000 0.111 114 G C -2.235 172.662 174.900 -0.006 0.000 2.370 114 G CA 0.417 45.513 45.100 -0.008 0.000 1.153 114 G HN -0.305 7.919 8.290 -0.010 0.060 0.329 115 P HA -0.155 4.263 4.420 -0.003 0.000 0.211 115 P C -0.511 176.788 177.300 -0.002 0.000 1.179 115 P CA 0.463 63.562 63.100 -0.003 0.000 0.910 115 P CB 0.220 31.918 31.700 -0.003 0.000 0.785 116 A N -2.026 120.793 122.820 -0.001 0.000 2.491 116 A HA -0.002 4.320 4.320 0.003 0.000 0.261 116 A C -0.598 176.988 177.584 0.004 0.000 1.101 116 A CA 0.152 52.190 52.037 0.002 0.000 0.772 116 A CB 0.607 19.609 19.000 0.003 0.000 1.043 116 A HN -0.019 8.130 8.150 -0.002 0.000 0.501 117 A N 3.741 126.566 122.820 0.008 0.000 1.944 117 A HA -0.031 4.295 4.320 0.011 0.000 0.209 117 A C -0.739 176.865 177.584 0.034 0.000 1.328 117 A CA 0.472 52.518 52.037 0.014 0.000 0.693 117 A CB 0.407 19.412 19.000 0.008 0.000 0.994 117 A HN 0.378 8.532 8.150 0.007 0.000 0.485 118 T N -2.995 111.576 114.554 0.029 0.000 0.844 118 T HA -0.282 4.085 4.350 0.028 0.000 0.740 118 T C -0.681 174.068 174.700 0.081 0.000 0.987 118 T CA 0.433 62.560 62.100 0.045 0.000 3.913 118 T CB -0.045 68.853 68.868 0.049 0.000 2.211 118 T HN -0.429 7.820 8.240 0.016 0.000 0.385 119 Q N 3.639 123.458 119.800 0.032 0.000 2.700 119 Q HA 0.122 4.509 4.340 0.079 0.000 0.249 119 Q C -1.148 174.813 176.000 -0.065 0.000 1.033 119 Q CA -0.304 55.475 55.803 -0.039 0.000 0.804 119 Q CB 0.352 28.996 28.738 -0.157 0.000 1.164 119 Q HN 0.215 8.489 8.270 0.007 0.000 0.500 120 D N 2.366 122.838 120.400 0.119 0.000 2.429 120 D HA 0.140 4.792 4.640 0.020 0.000 0.255 120 D C -0.856 175.648 176.300 0.340 0.000 1.257 120 D CA 0.076 54.151 54.000 0.126 0.000 0.890 120 D CB 0.857 41.709 40.800 0.086 0.000 1.267 120 D HN 0.175 8.718 8.370 0.289 0.000 0.521 121 F N 2.720 122.675 119.950 0.008 0.000 2.913 121 F HA 0.087 4.619 4.527 0.008 0.000 0.293 121 F C 0.310 176.115 175.800 0.008 0.000 1.223 121 F CA -3.242 54.764 58.000 0.010 0.000 1.393 121 F CB -1.959 37.051 39.000 0.016 0.000 1.102 121 F HN 0.136 8.501 8.300 0.109 0.000 0.524 122 S N 1.395 117.200 115.700 0.175 0.000 2.515 122 S HA -0.245 4.282 4.470 0.094 0.000 0.231 122 S C 1.311 175.955 174.600 0.073 0.000 0.987 122 S CA 2.943 61.202 58.200 0.099 0.000 0.936 122 S CB 0.018 63.257 63.200 0.066 0.000 0.766 122 S HN -0.342 7.966 8.310 0.173 0.106 0.528 123 K N 1.892 122.333 120.400 0.068 0.000 2.057 123 K HA -0.198 4.136 4.320 0.024 0.000 0.206 123 K C 1.699 178.312 176.600 0.022 0.000 1.050 123 K CA 2.883 59.187 56.287 0.028 0.000 0.935 123 K CB -0.598 31.901 32.500 -0.001 0.000 0.715 123 K HN -0.142 8.108 8.250 0.093 0.055 0.439 124 L N -1.126 120.117 121.223 0.034 0.000 2.187 124 L HA -0.173 4.259 4.340 0.002 -0.091 0.213 124 L C 1.768 178.664 176.870 0.044 0.000 1.100 124 L CA 2.094 56.952 54.840 0.031 0.000 0.765 124 L CB -1.061 41.033 42.059 0.058 0.000 0.904 124 L HN -0.588 7.674 8.230 0.053 0.000 0.437 125 L N -1.144 120.113 121.223 0.057 0.000 2.044 125 L HA -0.367 4.003 4.340 0.049 0.000 0.205 125 L C 1.559 178.449 176.870 0.032 0.000 1.075 125 L CA 3.632 58.500 54.840 0.048 0.000 0.747 125 L CB -0.506 41.585 42.059 0.052 0.000 0.903 125 L HN -0.523 7.586 8.230 0.070 0.164 0.435 126 S N -1.176 114.540 115.700 0.028 0.000 2.382 126 S HA -0.333 4.150 4.470 0.021 0.000 0.228 126 S C 2.659 177.265 174.600 0.011 0.000 1.027 126 S CA 3.533 61.744 58.200 0.019 0.000 0.991 126 S CB -0.640 62.569 63.200 0.016 0.000 0.823 126 S HN -0.278 7.981 8.310 0.032 0.070 0.469 127 S N 2.341 118.045 115.700 0.006 0.000 2.355 127 S HA -0.279 4.184 4.470 -0.013 0.000 0.222 127 S C 1.964 176.558 174.600 -0.010 0.000 1.031 127 S CA 3.402 61.598 58.200 -0.007 0.000 0.993 127 S CB -0.089 63.104 63.200 -0.012 0.000 0.859 127 S HN -0.152 8.149 8.310 0.010 0.015 0.453 128 V N 1.998 121.915 119.914 0.006 0.000 2.237 128 V HA -0.449 3.672 4.120 0.003 0.000 0.245 128 V C 1.582 177.686 176.094 0.016 0.000 1.046 128 V CA 4.040 66.347 62.300 0.012 0.000 1.007 128 V CB -0.643 31.198 31.823 0.029 0.000 0.638 128 V HN -0.660 7.539 8.190 0.014 0.000 0.445 129 K N -1.620 118.793 120.400 0.023 0.000 2.074 129 K HA -0.411 3.931 4.320 0.036 0.000 0.209 129 K C 2.506 179.124 176.600 0.030 0.000 1.048 129 K CA 2.933 59.238 56.287 0.030 0.000 0.926 129 K CB -0.846 31.670 32.500 0.028 0.000 0.713 129 K HN -0.533 7.731 8.250 0.023 0.000 0.444 130 E N -0.497 119.712 120.200 0.015 0.000 2.023 130 E HA -0.259 4.106 4.350 0.026 0.000 0.196 130 E C 2.263 178.865 176.600 0.005 0.000 1.003 130 E CA 2.634 59.041 56.400 0.010 0.000 0.809 130 E CB -0.580 29.116 29.700 -0.007 0.000 0.755 130 E HN -0.705 7.653 8.360 0.009 0.007 0.449 131 I N -2.113 118.423 120.570 -0.057 0.000 2.091 131 I HA -0.604 3.376 4.170 -0.318 0.000 0.239 131 I C 2.319 178.507 176.117 0.119 0.000 1.061 131 I CA 4.115 65.312 61.300 -0.172 0.000 1.317 131 I CB -0.562 37.255 38.000 -0.304 0.000 1.031 131 I HN -0.623 7.552 8.210 -0.059 0.000 0.401 132 S N -0.623 115.164 115.700 0.146 0.000 2.359 132 S HA -0.507 4.141 4.470 0.297 0.000 0.224 132 S C 1.338 176.043 174.600 0.174 0.000 1.035 132 S CA 3.792 62.110 58.200 0.197 0.000 1.018 132 S CB -0.453 62.813 63.200 0.110 0.000 0.876 132 S HN -0.542 7.813 8.310 0.076 0.000 0.448 133 D N 0.077 120.548 120.400 0.118 0.000 2.228 133 D HA -0.259 4.430 4.640 0.083 0.000 0.203 133 D C 1.600 177.976 176.300 0.127 0.000 0.988 133 D CA 2.946 57.005 54.000 0.098 0.000 0.864 133 D CB 0.178 41.019 40.800 0.069 0.000 0.928 133 D HN -0.101 8.324 8.370 0.092 0.000 0.469 134 I N -2.942 117.745 120.570 0.195 0.000 2.385 134 I HA -0.230 4.036 4.170 0.161 0.000 0.244 134 I C 1.881 178.146 176.117 0.247 0.000 1.089 134 I CA 2.636 64.078 61.300 0.236 0.000 1.410 134 I CB 0.507 38.689 38.000 0.304 0.000 1.117 134 I HN -0.747 7.430 8.210 0.214 0.161 0.429 135 V N 0.558 120.679 119.914 0.344 0.000 2.282 135 V HA -0.497 3.604 4.120 -0.031 0.000 0.249 135 V C 0.930 177.055 176.094 0.052 0.000 1.057 135 V CA 3.381 65.730 62.300 0.081 0.000 1.032 135 V CB 0.423 32.211 31.823 -0.057 0.000 0.645 135 V HN -0.588 7.942 8.190 0.566 0.000 0.447 136 Q N -0.884 118.962 119.800 0.076 0.000 2.124 136 Q HA -0.286 4.072 4.340 0.029 0.000 0.202 136 Q C 1.735 177.760 176.000 0.041 0.000 0.977 136 Q CA 2.761 58.592 55.803 0.047 0.000 0.850 136 Q CB -0.153 28.614 28.738 0.049 0.000 0.901 136 Q HN -0.638 7.701 8.270 0.114 0.000 0.429 137 R N -3.487 117.047 120.500 0.056 0.000 2.555 137 R HA 0.083 4.445 4.340 0.036 0.000 0.272 137 R C -0.216 176.113 176.300 0.047 0.000 1.089 137 R CA -0.524 55.604 56.100 0.048 0.000 1.126 137 R CB -0.581 29.751 30.300 0.053 0.000 1.250 137 R HN -0.314 7.992 8.270 0.077 0.010 0.551 138 L N -3.352 117.894 121.223 0.038 0.000 2.815 138 L HA 0.198 4.557 4.340 0.033 0.000 0.241 138 L C -1.643 175.225 176.870 -0.003 0.000 1.047 138 L CA 0.642 55.497 54.840 0.025 0.000 0.939 138 L CB 2.913 44.990 42.059 0.031 0.000 1.490 138 L HN -0.042 7.999 8.230 0.033 0.208 0.510 139 E N 0.000 120.195 120.200 -0.008 0.000 2.725 139 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 139 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 139 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 139 E HN 0.000 8.361 8.360 0.001 0.000 0.440