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 2kmd_1_A DATA FIRST_RESID 28 DATA SEQUENCE HMECADVPLL XPSXKEMMSQ ALKATFSGFT KEQQRLGIPK DPRQWTETHV DATA SEQUENCE RDWVMWAVNE FSLKGVDFQK FCMSGAALCA LGKECFLELA PDFVGDILWE DATA SEQUENCE HLEILQKEDV K 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 28 H HA 0.000 4.676 4.556 0.200 0.000 0.296 28 H C 0.000 175.349 175.328 0.035 0.000 0.993 28 H CA 0.000 56.105 56.048 0.095 0.000 1.023 28 H CB 0.000 29.768 29.762 0.011 0.000 1.292 29 M N 4.706 124.201 119.600 -0.174 0.000 6.638 29 M HA -0.504 3.899 4.480 -0.128 0.000 0.135 29 M C -1.522 174.753 176.300 -0.042 0.000 0.536 29 M CA 2.033 57.225 55.300 -0.181 0.000 1.191 29 M CB -0.191 32.215 32.600 -0.323 0.000 0.951 29 M HN 0.409 8.698 8.290 -0.002 0.000 0.253 30 E N -0.092 120.093 120.200 -0.026 0.000 2.290 30 E HA 0.263 4.626 4.350 0.021 0.000 0.274 30 E C -1.788 174.828 176.600 0.028 0.000 0.889 30 E CA -0.250 56.156 56.400 0.011 0.000 0.760 30 E CB 2.553 32.259 29.700 0.009 0.000 1.206 30 E HN -0.168 8.118 8.360 -0.052 0.043 0.419 31 C N 6.102 125.424 119.300 0.037 0.000 2.291 31 C HA 0.184 4.669 4.460 0.042 0.000 0.322 31 C C -0.836 174.173 174.990 0.031 0.000 1.205 31 C CA -0.753 58.289 59.018 0.040 0.000 1.495 31 C CB 0.679 28.449 27.740 0.050 0.000 2.127 31 C HN 0.593 8.844 8.230 0.036 0.000 0.452 32 A N 7.265 130.102 122.820 0.027 0.000 1.977 32 A HA -0.369 3.964 4.320 0.021 0.000 0.256 32 A C -2.035 175.561 177.584 0.020 0.000 1.365 32 A CA 0.516 52.567 52.037 0.022 0.000 0.721 32 A CB -0.425 18.587 19.000 0.021 0.000 1.192 32 A HN 0.573 8.739 8.150 0.028 0.000 0.289 33 D N -0.533 119.878 120.400 0.019 0.000 2.696 33 D HA 0.123 4.773 4.640 0.017 0.000 0.251 33 D C -1.643 174.667 176.300 0.016 0.000 1.188 33 D CA -0.220 53.791 54.000 0.018 0.000 0.876 33 D CB 2.152 42.963 40.800 0.019 0.000 1.334 33 D HN -0.162 8.220 8.370 0.019 0.000 0.540 34 V N 6.654 126.577 119.914 0.014 0.000 2.266 34 V HA 0.300 4.428 4.120 0.014 0.000 0.271 34 V C -2.220 173.882 176.094 0.012 0.000 1.032 34 V CA -3.061 59.247 62.300 0.013 0.000 0.806 34 V CB 1.127 32.958 31.823 0.012 0.000 1.052 34 V HN 0.062 8.260 8.190 0.014 0.000 0.449 35 P HA 0.033 4.659 4.420 0.011 -0.199 0.259 35 P C -1.177 176.128 177.300 0.010 0.000 1.211 35 P CA 0.609 63.715 63.100 0.011 0.000 0.810 35 P CB -0.043 31.664 31.700 0.012 0.000 0.815 36 L N 2.047 123.275 121.223 0.009 0.000 2.024 36 L HA 0.202 4.547 4.340 0.007 0.000 0.137 36 L C -0.222 176.652 176.870 0.007 0.000 1.357 36 L CA 0.398 55.242 54.840 0.008 0.000 1.059 36 L CB 1.143 43.207 42.059 0.008 0.000 2.165 36 L HN 0.308 8.544 8.230 0.009 0.000 0.478 43 E N 1.562 121.772 120.200 0.017 0.000 2.072 43 E HA -0.160 4.330 4.350 0.014 -0.131 0.191 43 E C 1.914 178.521 176.600 0.012 0.000 0.985 43 E CA 2.353 58.761 56.400 0.014 0.000 0.801 43 E CB 0.387 30.095 29.700 0.013 0.000 0.750 43 E HN -0.210 8.065 8.360 0.017 0.095 0.452 44 M N -1.186 118.422 119.600 0.013 0.000 2.175 44 M HA -0.334 4.152 4.480 0.009 0.000 0.264 44 M C 2.018 178.330 176.300 0.019 0.000 1.063 44 M CA 4.138 59.446 55.300 0.013 0.000 1.119 44 M CB -0.009 32.599 32.600 0.014 0.000 1.377 44 M HN -0.828 7.471 8.290 0.015 0.000 0.415 45 M N -1.533 118.079 119.600 0.019 0.000 2.080 45 M HA -0.306 4.189 4.480 0.025 0.000 0.260 45 M C 2.574 178.879 176.300 0.009 0.000 1.068 45 M CA 2.710 58.020 55.300 0.016 0.000 1.109 45 M CB -1.302 31.305 32.600 0.011 0.000 1.342 45 M HN -0.197 8.105 8.290 0.019 0.000 0.405 46 S N -0.738 114.965 115.700 0.004 0.000 2.383 46 S HA -0.289 4.173 4.470 -0.012 0.000 0.227 46 S C 2.193 176.784 174.600 -0.015 0.000 1.026 46 S CA 3.706 61.905 58.200 -0.002 0.000 0.981 46 S CB -0.472 62.734 63.200 0.011 0.000 0.818 46 S HN -0.485 7.831 8.310 0.008 0.000 0.472 47 Q N 2.415 122.212 119.800 -0.006 0.000 2.045 47 Q HA -0.358 3.971 4.340 -0.019 0.000 0.206 47 Q C 1.953 177.922 176.000 -0.052 0.000 0.991 47 Q CA 2.963 58.753 55.803 -0.020 0.000 0.851 47 Q CB -0.604 28.127 28.738 -0.011 0.000 0.911 47 Q HN -0.260 7.940 8.270 0.003 0.072 0.418 48 A N -0.824 121.990 122.820 -0.009 0.000 1.877 48 A HA -0.355 3.898 4.320 -0.112 0.000 0.216 48 A C 2.047 179.594 177.584 -0.061 0.000 1.186 48 A CA 3.208 55.244 52.037 -0.002 0.000 0.620 48 A CB -0.532 18.602 19.000 0.224 0.000 0.822 48 A HN -0.483 7.681 8.150 0.023 0.000 0.443 49 L N -2.478 118.762 121.223 0.028 0.000 2.042 49 L HA -0.543 3.813 4.340 0.026 0.000 0.210 49 L C 2.432 178.634 176.870 -1.112 0.000 1.076 49 L CA 3.289 57.943 54.840 -0.312 0.000 0.749 49 L CB -0.462 41.463 42.059 -0.223 0.000 0.893 49 L HN -0.587 7.685 8.230 0.070 0.000 0.432 50 K N -1.927 118.139 120.400 -0.556 0.000 2.057 50 K HA -0.406 3.818 4.320 -0.160 0.000 0.207 50 K C 2.387 178.849 176.600 -0.230 0.000 1.049 50 K CA 3.525 59.637 56.287 -0.292 0.000 0.931 50 K CB -0.290 32.209 32.500 -0.001 0.000 0.714 50 K HN 0.293 8.277 8.250 -0.267 0.106 0.440 51 A N -2.427 120.253 122.820 -0.233 0.000 1.970 51 A HA -0.061 4.225 4.320 -0.057 0.000 0.216 51 A C 2.039 179.512 177.584 -0.185 0.000 1.170 51 A CA 2.456 54.403 52.037 -0.150 0.000 0.645 51 A CB -0.446 18.469 19.000 -0.141 0.000 0.816 51 A HN -0.361 7.644 8.150 -0.241 0.000 0.447 52 T N 1.968 116.293 114.554 -0.382 0.000 2.821 52 T HA -0.239 4.051 4.350 -0.285 -0.111 0.267 52 T C 2.122 176.870 174.700 0.079 0.000 1.046 52 T CA 4.026 65.927 62.100 -0.332 0.000 1.139 52 T CB -0.100 68.356 68.868 -0.686 0.000 0.871 52 T HN -0.199 7.651 8.240 -0.504 0.089 0.454 53 F N 0.704 120.701 119.950 0.079 0.000 2.063 53 F HA -0.414 4.206 4.527 0.155 0.000 0.298 53 F C 2.297 178.257 175.800 0.267 0.000 1.105 53 F CA 2.484 60.575 58.000 0.151 0.000 1.215 53 F CB -1.567 37.473 39.000 0.067 0.000 0.972 53 F HN -0.244 7.642 8.300 -0.689 0.000 0.483 54 S N -1.934 113.979 115.700 0.355 0.000 2.400 54 S HA -0.320 4.289 4.470 0.232 0.000 0.232 54 S C 2.048 176.809 174.600 0.269 0.000 1.025 54 S CA 3.120 61.469 58.200 0.249 0.000 0.993 54 S CB -0.731 62.562 63.200 0.156 0.000 0.808 54 S HN 0.031 8.516 8.310 0.292 0.000 0.478 55 G N -0.738 108.268 108.800 0.343 0.000 2.848 55 G HA2 -0.067 4.074 3.960 0.301 0.000 0.208 55 G HA3 -0.067 4.299 3.960 0.413 -0.158 0.208 55 G C 0.231 175.550 174.900 0.697 0.000 1.152 55 G CA 0.540 45.901 45.100 0.436 0.000 0.789 55 G HN -0.232 8.117 8.290 0.308 0.127 0.531 56 F N 3.288 123.484 119.950 0.409 0.000 2.164 56 F HA 0.047 4.105 4.527 -0.782 0.000 0.287 56 F C 0.782 176.501 175.800 -0.135 0.000 1.086 56 F CA 1.601 59.541 58.000 -0.098 0.000 1.249 56 F CB 0.558 39.621 39.000 0.105 0.000 1.059 56 F HN -0.116 8.366 8.300 0.653 0.211 0.490 57 T N 2.353 116.866 114.554 -0.069 0.000 2.778 57 T HA -0.410 3.852 4.350 -0.400 -0.151 0.269 57 T C 1.841 176.447 174.700 -0.156 0.000 1.050 57 T CA 4.651 66.632 62.100 -0.198 0.000 1.137 57 T CB -0.530 68.309 68.868 -0.048 0.000 0.860 57 T HN -0.506 7.847 8.240 0.188 0.000 0.468 58 K N -0.313 120.065 120.400 -0.038 0.000 2.147 58 K HA -0.289 4.019 4.320 -0.020 0.000 0.205 58 K C 2.320 178.888 176.600 -0.053 0.000 1.049 58 K CA 3.086 59.368 56.287 -0.009 0.000 0.936 58 K CB -0.260 32.285 32.500 0.074 0.000 0.722 58 K HN -0.596 7.660 8.250 0.045 0.021 0.446 59 E N -0.013 120.112 120.200 -0.124 0.000 2.140 59 E HA -0.100 4.214 4.350 -0.061 0.000 0.191 59 E C 1.933 178.367 176.600 -0.275 0.000 0.973 59 E CA 2.152 58.450 56.400 -0.170 0.000 0.829 59 E CB -0.243 29.288 29.700 -0.280 0.000 0.781 59 E HN -0.273 7.858 8.360 -0.143 0.143 0.466 60 Q N -1.336 118.182 119.800 -0.471 0.000 2.181 60 Q HA -0.403 3.639 4.340 -0.497 0.000 0.205 60 Q C 2.759 178.586 176.000 -0.288 0.000 0.980 60 Q CA 3.236 58.743 55.803 -0.494 0.000 0.862 60 Q CB -0.113 28.216 28.738 -0.682 0.000 0.905 60 Q HN 0.426 8.233 8.270 -0.587 0.110 0.429 61 Q N -3.520 116.154 119.800 -0.209 0.000 2.212 61 Q HA -0.150 4.110 4.340 -0.132 0.000 0.199 61 Q C 1.487 177.430 176.000 -0.095 0.000 0.950 61 Q CA 1.888 57.612 55.803 -0.131 0.000 0.863 61 Q CB -0.403 28.277 28.738 -0.096 0.000 0.944 61 Q HN -0.305 7.812 8.270 -0.216 0.023 0.465 62 R N -0.638 119.810 120.500 -0.088 0.000 2.092 62 R HA -0.169 4.148 4.340 -0.038 0.000 0.231 62 R C 1.379 177.648 176.300 -0.051 0.000 1.119 62 R CA 2.289 58.358 56.100 -0.051 0.000 0.970 62 R CB 0.436 30.719 30.300 -0.027 0.000 0.864 62 R HN -0.606 7.506 8.270 -0.106 0.093 0.440 63 L N -6.743 114.434 121.223 -0.077 0.000 2.357 63 L HA 0.178 4.499 4.340 -0.032 0.000 0.211 63 L C 0.578 177.412 176.870 -0.059 0.000 1.075 63 L CA 0.133 54.938 54.840 -0.058 0.000 0.830 63 L CB 1.119 43.142 42.059 -0.059 0.000 0.996 63 L HN -0.082 8.079 8.230 -0.114 0.000 0.467 64 G N -3.136 105.592 108.800 -0.120 0.000 2.184 64 G HA2 -0.279 3.612 3.960 -0.119 0.000 0.206 64 G HA3 -0.279 3.652 3.960 -0.049 0.000 0.206 64 G C -0.355 174.384 174.900 -0.268 0.000 0.995 64 G CA -0.586 44.441 45.100 -0.122 0.000 0.651 64 G HN -0.353 7.729 8.290 -0.158 0.114 0.511 65 I N 2.214 122.521 120.570 -0.438 0.000 2.742 65 I HA -0.190 2.939 4.170 -1.735 0.000 0.287 65 I C -1.098 174.715 176.117 -0.507 0.000 1.186 65 I CA -0.903 59.883 61.300 -0.856 0.000 1.417 65 I CB -0.079 37.476 38.000 -0.741 0.000 1.377 65 I HN -0.166 7.797 8.210 -0.320 0.055 0.556 66 P HA 0.135 4.484 4.420 -0.118 0.000 0.274 66 P C 0.103 177.467 177.300 0.107 0.000 1.256 66 P CA -1.059 62.001 63.100 -0.066 0.000 0.795 66 P CB 1.007 32.721 31.700 0.022 0.000 1.038 67 K N -1.551 118.851 120.400 0.003 0.000 2.167 67 K HA -0.219 4.103 4.320 0.003 0.000 0.203 67 K C -0.546 176.003 176.600 -0.086 0.000 1.052 67 K CA 1.157 57.432 56.287 -0.020 0.000 0.956 67 K CB -0.091 32.377 32.500 -0.054 0.000 0.735 67 K HN 0.276 8.507 8.250 -0.032 0.000 0.451 68 D N -3.552 116.792 120.400 -0.093 0.000 2.312 68 D HA 0.079 4.571 4.640 -0.247 0.000 0.252 68 D C -0.204 175.837 176.300 -0.431 0.000 1.150 68 D CA -3.094 50.783 54.000 -0.205 0.000 0.870 68 D CB 0.615 41.348 40.800 -0.110 0.000 1.153 68 D HN -0.513 7.840 8.370 -0.028 0.000 0.457 69 P HA -0.083 2.957 4.420 -2.300 0.000 0.225 69 P C 0.747 177.745 177.300 -0.503 0.000 1.156 69 P CA 1.393 63.816 63.100 -1.128 0.000 0.787 69 P CB 0.919 32.042 31.700 -0.962 0.000 0.802 70 R N -4.007 116.335 120.500 -0.263 0.000 2.115 70 R HA -0.222 4.071 4.340 -0.078 0.000 0.230 70 R C 0.810 177.122 176.300 0.020 0.000 1.111 70 R CA 2.373 58.417 56.100 -0.093 0.000 0.976 70 R CB -0.713 29.541 30.300 -0.077 0.000 0.870 70 R HN 0.291 8.602 8.270 -0.277 -0.207 0.445 71 Q N -2.025 117.808 119.800 0.054 0.000 2.297 71 Q HA -0.013 4.408 4.340 0.134 0.000 0.265 71 Q C -0.478 175.756 176.000 0.389 0.000 0.904 71 Q CA -1.002 54.900 55.803 0.164 0.000 0.969 71 Q CB -0.897 27.910 28.738 0.115 0.000 1.115 71 Q HN -0.558 7.866 8.270 -0.021 -0.166 0.433 72 W N -0.479 120.872 121.300 0.085 0.000 2.485 72 W HA 0.468 5.379 4.660 0.418 0.000 0.364 72 W C 0.532 177.148 176.519 0.161 0.000 1.171 72 W CA -1.883 55.586 57.345 0.206 0.000 1.304 72 W CB 2.117 31.648 29.460 0.119 0.000 1.335 72 W HN -0.725 7.558 8.180 0.345 0.105 0.643 73 T N 0.600 115.313 114.554 0.266 0.000 2.831 73 T HA 0.394 4.829 4.350 0.141 0.000 0.287 73 T C 0.296 175.032 174.700 0.061 0.000 1.070 73 T CA -3.131 59.012 62.100 0.071 0.000 1.010 73 T CB 1.385 70.191 68.868 -0.103 0.000 1.264 73 T HN -0.071 8.302 8.240 0.221 0.000 0.532 74 E N 0.542 120.772 120.200 0.051 0.000 2.097 74 E HA -0.352 4.259 4.350 0.171 -0.158 0.196 74 E C 2.377 179.002 176.600 0.042 0.000 1.000 74 E CA 4.229 60.682 56.400 0.089 0.000 0.804 74 E CB 0.049 29.790 29.700 0.068 0.000 0.740 74 E HN 0.450 8.831 8.360 0.035 0.000 0.454 75 T N 0.754 115.254 114.554 -0.090 0.000 2.674 75 T HA -0.314 3.999 4.350 -0.063 0.000 0.265 75 T C 1.734 176.370 174.700 -0.107 0.000 1.039 75 T CA 5.329 67.350 62.100 -0.131 0.000 1.150 75 T CB -0.113 68.613 68.868 -0.237 0.000 0.864 75 T HN -0.028 8.122 8.240 -0.140 0.007 0.427 76 H N 1.681 120.628 119.070 -0.205 0.000 2.387 76 H HA -0.279 3.976 4.556 -0.501 0.000 0.299 76 H C 2.542 177.621 175.328 -0.415 0.000 1.099 76 H CA 2.864 58.583 56.048 -0.549 0.000 1.315 76 H CB -0.176 28.944 29.762 -1.070 0.000 1.380 76 H HN -0.038 7.932 8.280 -0.515 0.000 0.513 77 V N -0.160 119.842 119.914 0.147 0.000 2.261 77 V HA -0.585 4.020 4.120 0.810 0.000 0.246 77 V C 1.167 177.571 176.094 0.517 0.000 1.047 77 V CA 4.661 67.265 62.300 0.507 0.000 1.015 77 V CB -0.179 31.946 31.823 0.503 0.000 0.642 77 V HN 0.519 8.784 8.190 0.142 0.011 0.446 78 R N -0.529 120.176 120.500 0.342 0.000 2.066 78 R HA -0.380 4.291 4.340 0.551 0.000 0.232 78 R C 1.898 178.320 176.300 0.203 0.000 1.131 78 R CA 3.972 60.258 56.100 0.309 0.000 0.955 78 R CB -0.212 30.153 30.300 0.108 0.000 0.851 78 R HN -0.067 8.350 8.270 0.245 0.000 0.432 79 D N -0.961 119.516 120.400 0.128 0.000 2.149 79 D HA -0.245 4.433 4.640 0.064 0.000 0.198 79 D C 2.085 178.570 176.300 0.308 0.000 0.990 79 D CA 4.750 58.827 54.000 0.129 0.000 0.839 79 D CB -0.250 40.587 40.800 0.061 0.000 0.948 79 D HN 0.429 8.741 8.370 0.089 0.112 0.460 80 W N 0.654 122.069 121.300 0.191 0.000 2.418 80 W HA -0.235 4.690 4.660 0.441 0.000 0.319 80 W C 1.329 178.174 176.519 0.543 0.000 1.183 80 W CA 3.649 61.227 57.345 0.389 0.000 1.327 80 W CB 0.365 30.060 29.460 0.392 0.000 1.163 80 W HN -0.356 8.049 8.180 0.402 0.016 0.479 81 V N 0.339 120.314 119.914 0.102 0.000 2.250 81 V HA -0.745 2.846 4.120 -0.882 0.000 0.253 81 V C 2.366 178.534 176.094 0.123 0.000 1.065 81 V CA 4.486 66.676 62.300 -0.183 0.000 1.039 81 V CB -0.558 31.386 31.823 0.201 0.000 0.647 81 V HN -0.082 8.462 8.190 0.591 0.000 0.446 82 M N -1.206 118.680 119.600 0.477 0.000 2.080 82 M HA -0.422 4.426 4.480 0.614 0.000 0.260 82 M C 1.816 178.268 176.300 0.254 0.000 1.068 82 M CA 3.918 59.484 55.300 0.444 0.000 1.109 82 M CB -0.055 32.671 32.600 0.209 0.000 1.342 82 M HN -0.034 8.565 8.290 0.515 0.000 0.405 83 W N 0.301 121.650 121.300 0.082 0.000 2.342 83 W HA -0.410 4.304 4.660 0.089 0.000 0.297 83 W C 0.973 177.512 176.519 0.033 0.000 1.213 83 W CA 3.746 61.143 57.345 0.086 0.000 1.251 83 W CB -0.242 29.335 29.460 0.194 0.000 1.136 83 W HN -0.439 7.941 8.180 0.452 0.071 0.526 84 A N -2.521 120.207 122.820 -0.154 0.000 2.067 84 A HA -0.252 3.566 4.320 -0.837 0.000 0.219 84 A C 1.827 179.308 177.584 -0.172 0.000 1.158 84 A CA 2.884 54.688 52.037 -0.388 0.000 0.661 84 A CB -0.880 17.890 19.000 -0.383 0.000 0.801 84 A HN 0.740 8.722 8.150 0.057 0.202 0.452 85 V N -1.166 118.683 119.914 -0.108 0.000 2.591 85 V HA -0.356 3.754 4.120 -0.018 0.000 0.249 85 V C 1.635 177.687 176.094 -0.069 0.000 1.053 85 V CA 3.517 65.794 62.300 -0.038 0.000 1.068 85 V CB -0.735 31.101 31.823 0.022 0.000 0.689 85 V HN -0.572 7.414 8.190 -0.068 0.164 0.462 86 N N -0.850 117.768 118.700 -0.137 0.000 2.333 86 N HA -0.243 4.443 4.740 -0.091 0.000 0.178 86 N C 0.947 176.286 175.510 -0.286 0.000 1.018 86 N CA 2.752 55.708 53.050 -0.157 0.000 0.882 86 N CB 0.401 38.823 38.487 -0.107 0.000 0.984 86 N HN -0.601 7.587 8.380 -0.148 0.104 0.434 87 E N -1.626 118.259 120.200 -0.526 0.000 2.072 87 E HA -0.199 3.799 4.350 -0.586 0.000 0.190 87 E C 1.705 177.882 176.600 -0.706 0.000 0.982 87 E CA 2.151 58.105 56.400 -0.743 0.000 0.803 87 E CB 0.291 29.245 29.700 -1.243 0.000 0.755 87 E HN -0.341 7.654 8.360 -0.608 0.000 0.453 88 F N -2.917 116.860 119.950 -0.288 0.000 2.653 88 F HA 0.126 4.547 4.527 -0.176 0.000 0.304 88 F C -1.200 174.516 175.800 -0.139 0.000 1.092 88 F CA -0.797 57.088 58.000 -0.192 0.000 1.279 88 F CB 0.879 39.776 39.000 -0.172 0.000 1.044 88 F HN -0.795 7.415 8.300 -0.150 0.000 0.564 89 S N -2.014 113.674 115.700 -0.020 0.000 3.477 89 S HA -0.423 4.113 4.470 -0.036 -0.088 0.371 89 S C -0.628 173.973 174.600 0.002 0.000 0.965 89 S CA 0.841 59.028 58.200 -0.022 0.000 1.239 89 S CB -1.927 61.253 63.200 -0.034 0.000 0.918 89 S HN -0.109 7.957 8.310 -0.097 0.186 0.498 90 L N -3.008 118.222 121.223 0.012 0.000 2.490 90 L HA -0.109 4.229 4.340 -0.003 0.000 0.245 90 L C -0.835 176.024 176.870 -0.019 0.000 1.185 90 L CA 0.135 54.975 54.840 -0.001 0.000 0.813 90 L CB 0.958 43.016 42.059 -0.002 0.000 1.233 90 L HN -0.224 7.901 8.230 0.014 0.114 0.489 91 K N -2.273 118.110 120.400 -0.029 0.000 2.587 91 K HA 0.113 4.415 4.320 -0.031 0.000 0.276 91 K C -0.467 176.111 176.600 -0.035 0.000 0.956 91 K CA -0.843 55.423 56.287 -0.035 0.000 0.857 91 K CB 1.918 34.394 32.500 -0.040 0.000 1.431 91 K HN -0.129 8.106 8.250 -0.025 0.000 0.420 92 G N -0.070 108.705 108.800 -0.042 0.000 2.195 92 G HA2 -0.226 3.710 3.960 -0.039 0.000 0.246 92 G HA3 -0.226 3.722 3.960 -0.019 0.000 0.246 92 G C -1.469 173.390 174.900 -0.068 0.000 0.984 92 G CA -0.031 45.046 45.100 -0.040 0.000 0.633 92 G HN 0.096 8.361 8.290 -0.042 0.000 0.525 93 V N 1.890 121.744 119.914 -0.101 0.000 2.583 93 V HA 0.074 4.123 4.120 -0.117 0.000 0.287 93 V C -1.476 174.430 176.094 -0.314 0.000 1.051 93 V CA -0.728 61.477 62.300 -0.159 0.000 1.010 93 V CB 0.855 32.598 31.823 -0.133 0.000 0.988 93 V HN -0.595 7.468 8.190 -0.090 0.073 0.478 94 D N 5.196 125.403 120.400 -0.321 0.000 2.340 94 D HA 0.107 4.493 4.640 -0.423 0.000 0.240 94 D C -1.094 174.981 176.300 -0.376 0.000 1.001 94 D CA -0.872 52.913 54.000 -0.358 0.000 0.888 94 D CB 2.579 43.268 40.800 -0.184 0.000 1.310 94 D HN 0.148 8.363 8.370 -0.258 0.000 0.474 95 F N -2.423 117.581 119.950 0.091 0.000 2.749 95 F HA 0.108 4.830 4.527 0.324 0.000 0.300 95 F C 0.679 176.531 175.800 0.087 0.000 1.103 95 F CA 0.736 58.836 58.000 0.167 0.000 1.342 95 F CB 0.300 39.395 39.000 0.158 0.000 1.098 95 F HN 0.080 8.384 8.300 0.007 0.000 0.586 96 Q N -1.628 118.249 119.800 0.129 0.000 2.084 96 Q HA -0.241 4.162 4.340 0.105 0.000 0.202 96 Q C 2.510 178.495 176.000 -0.025 0.000 0.978 96 Q CA 2.335 58.173 55.803 0.057 0.000 0.844 96 Q CB -0.558 28.189 28.738 0.014 0.000 0.898 96 Q HN -0.280 8.062 8.270 0.081 -0.024 0.426 97 K N -0.784 119.501 120.400 -0.192 0.000 2.148 97 K HA -0.205 3.982 4.320 -0.221 0.000 0.204 97 K C 0.853 177.262 176.600 -0.319 0.000 1.050 97 K CA 1.523 57.593 56.287 -0.362 0.000 0.942 97 K CB -0.011 32.081 32.500 -0.679 0.000 0.724 97 K HN 0.024 8.463 8.250 -0.230 -0.326 0.446 98 F N -5.333 114.665 119.950 0.081 0.000 2.798 98 F HA 0.101 4.721 4.527 0.155 0.000 0.291 98 F C -0.085 175.838 175.800 0.204 0.000 1.174 98 F CA -2.521 55.579 58.000 0.167 0.000 1.392 98 F CB -1.010 38.131 39.000 0.235 0.000 0.966 98 F HN -0.445 7.665 8.300 -0.115 0.121 0.509 99 C N 3.463 122.917 119.300 0.257 0.000 3.057 99 C HA 0.020 4.620 4.460 0.232 0.000 0.563 99 C C -1.523 173.574 174.990 0.178 0.000 1.129 99 C CA -0.140 59.000 59.018 0.203 0.000 1.284 99 C CB -1.295 26.525 27.740 0.134 0.000 1.532 99 C HN -0.276 7.960 8.230 0.162 0.091 0.631 100 M N 2.623 122.358 119.600 0.225 0.000 2.773 100 M HA 0.344 4.911 4.480 0.145 0.000 0.270 100 M C -1.810 174.619 176.300 0.216 0.000 1.238 100 M CA -1.326 54.089 55.300 0.192 0.000 0.832 100 M CB 3.104 35.818 32.600 0.190 0.000 1.672 100 M HN -0.438 7.964 8.290 0.290 0.062 0.480 101 S N -2.664 113.143 115.700 0.178 0.000 2.624 101 S HA 0.098 4.629 4.470 0.202 0.061 0.263 101 S C 1.093 175.839 174.600 0.244 0.000 1.287 101 S CA -0.343 57.973 58.200 0.194 0.000 0.990 101 S CB 0.592 63.877 63.200 0.141 0.000 0.950 101 S HN 0.158 8.557 8.310 0.147 0.000 0.561 102 G N 0.351 109.332 108.800 0.302 0.000 2.440 102 G HA2 -0.362 3.766 3.960 0.279 0.000 0.218 102 G HA3 -0.362 3.974 3.960 0.306 -0.192 0.218 102 G C 0.305 175.278 174.900 0.121 0.000 1.154 102 G CA 2.090 47.346 45.100 0.259 0.000 0.767 102 G HN 0.315 8.725 8.290 0.337 0.082 0.552 103 A N 1.049 123.935 122.820 0.111 0.000 1.948 103 A HA -0.452 3.887 4.320 0.032 0.000 0.220 103 A C 1.324 178.954 177.584 0.077 0.000 1.177 103 A CA 3.057 55.134 52.037 0.067 0.000 0.636 103 A CB -0.687 18.352 19.000 0.065 0.000 0.815 103 A HN -0.059 8.175 8.150 0.141 0.000 0.449 104 A N -1.468 121.419 122.820 0.111 0.000 1.872 104 A HA -0.200 4.178 4.320 0.096 0.000 0.214 104 A C 1.831 179.507 177.584 0.154 0.000 1.187 104 A CA 2.493 54.603 52.037 0.122 0.000 0.614 104 A CB -0.621 18.459 19.000 0.133 0.000 0.826 104 A HN -0.644 7.483 8.150 0.128 0.100 0.442 105 L N -1.108 120.236 121.223 0.201 0.000 2.012 105 L HA -0.303 4.250 4.340 0.355 0.000 0.210 105 L C 1.802 178.778 176.870 0.178 0.000 1.073 105 L CA 2.926 57.929 54.840 0.272 0.000 0.748 105 L CB -0.413 41.836 42.059 0.317 0.000 0.891 105 L HN -0.275 8.078 8.230 0.204 0.000 0.431 106 C N -2.829 116.511 119.300 0.067 0.000 2.446 106 C HA -0.429 4.016 4.460 -0.025 0.000 0.277 106 C C 2.375 177.389 174.990 0.039 0.000 1.275 106 C CA 4.284 63.303 59.018 0.001 0.000 1.727 106 C CB -0.412 27.289 27.740 -0.066 0.000 2.010 106 C HN 0.288 8.553 8.230 0.058 0.000 0.486 107 A N 0.456 123.309 122.820 0.055 0.000 1.972 107 A HA -0.242 4.099 4.320 0.034 0.000 0.219 107 A C 1.460 179.087 177.584 0.072 0.000 1.169 107 A CA 2.532 54.601 52.037 0.053 0.000 0.635 107 A CB -0.721 18.311 19.000 0.054 0.000 0.810 107 A HN -0.491 7.626 8.150 0.060 0.069 0.446 108 L N -4.872 116.418 121.223 0.112 0.000 2.083 108 L HA -0.318 4.083 4.340 0.101 0.000 0.209 108 L C 0.713 177.653 176.870 0.117 0.000 1.083 108 L CA 1.420 56.338 54.840 0.130 0.000 0.752 108 L CB 0.196 42.377 42.059 0.204 0.000 0.899 108 L HN -0.541 7.650 8.230 0.131 0.118 0.433 109 G N -5.305 103.570 108.800 0.124 0.000 2.712 109 G HA2 -0.393 3.618 3.960 0.086 0.000 0.683 109 G HA3 -0.393 3.605 3.960 0.064 0.000 0.683 109 G C -0.373 174.601 174.900 0.124 0.000 1.320 109 G CA -0.694 44.465 45.100 0.097 0.000 0.847 109 G HN -0.911 7.443 8.290 0.130 0.014 0.553 110 K N 0.868 121.287 120.400 0.030 0.000 1.991 110 K HA -0.496 3.736 4.320 -0.146 0.000 0.212 110 K C 1.311 177.841 176.600 -0.116 0.000 1.049 110 K CA 3.935 60.100 56.287 -0.202 0.000 0.932 110 K CB -0.115 32.027 32.500 -0.597 0.000 0.717 110 K HN 0.469 8.739 8.250 0.032 0.000 0.441 111 E N -1.865 118.274 120.200 -0.102 0.000 2.070 111 E HA -0.321 3.963 4.350 -0.111 0.000 0.197 111 E C 2.371 178.976 176.600 0.009 0.000 1.004 111 E CA 2.741 59.101 56.400 -0.066 0.000 0.805 111 E CB -0.812 28.854 29.700 -0.056 0.000 0.744 111 E HN 0.584 8.883 8.360 -0.102 0.000 0.451 112 C N -0.654 118.682 119.300 0.059 0.000 2.429 112 C HA -0.198 4.467 4.460 0.039 -0.181 0.277 112 C C 2.080 177.163 174.990 0.155 0.000 1.262 112 C CA 2.587 61.658 59.018 0.088 0.000 1.733 112 C CB -1.340 26.463 27.740 0.104 0.000 2.010 112 C HN -0.260 8.004 8.230 0.056 0.000 0.483 113 F N 1.876 121.896 119.950 0.115 0.000 2.134 113 F HA -0.383 4.376 4.527 0.387 0.000 0.299 113 F C 1.395 177.333 175.800 0.229 0.000 1.097 113 F CA 3.626 61.785 58.000 0.266 0.000 1.264 113 F CB 0.091 39.267 39.000 0.293 0.000 1.001 113 F HN -0.091 8.419 8.300 0.351 0.000 0.479 114 L N -2.383 118.984 121.223 0.240 0.000 2.201 114 L HA -0.281 4.158 4.340 0.164 0.000 0.212 114 L C 1.431 178.288 176.870 -0.021 0.000 1.105 114 L CA 2.558 57.453 54.840 0.092 0.000 0.775 114 L CB -0.208 41.842 42.059 -0.016 0.000 0.913 114 L HN 0.445 8.704 8.230 0.229 0.108 0.440 115 E N -3.456 116.722 120.200 -0.037 0.000 2.285 115 E HA -0.147 4.157 4.350 -0.077 0.000 0.194 115 E C 0.867 177.376 176.600 -0.152 0.000 0.997 115 E CA 1.758 58.111 56.400 -0.079 0.000 0.845 115 E CB 0.256 29.922 29.700 -0.056 0.000 0.782 115 E HN -0.560 7.668 8.360 0.004 0.135 0.491 116 L N -2.845 118.236 121.223 -0.237 0.000 2.179 116 L HA -0.118 3.971 4.340 -0.419 0.000 0.208 116 L C -0.529 175.987 176.870 -0.590 0.000 1.096 116 L CA 1.161 55.691 54.840 -0.516 0.000 0.779 116 L CB 0.762 42.321 42.059 -0.833 0.000 0.922 116 L HN -0.825 7.148 8.230 -0.167 0.157 0.443 117 A N -3.662 118.968 122.820 -0.317 0.000 2.299 117 A HA 0.509 4.717 4.320 -0.188 0.000 0.332 117 A C -2.173 175.378 177.584 -0.055 0.000 1.131 117 A CA -2.762 49.205 52.037 -0.116 0.000 0.844 117 A CB 0.108 19.188 19.000 0.133 0.000 1.251 117 A HN -0.746 7.267 8.150 -0.228 0.000 0.486 118 P HA -0.085 4.340 4.420 0.008 0.000 0.271 118 P C -0.233 177.081 177.300 0.024 0.000 1.233 118 P CA -0.453 62.666 63.100 0.032 0.000 0.795 118 P CB 0.424 32.182 31.700 0.096 0.000 0.936 119 D N -1.997 118.391 120.400 -0.020 0.000 2.310 119 D HA -0.206 4.325 4.640 -0.182 0.000 0.212 119 D C -0.029 176.040 176.300 -0.385 0.000 0.965 119 D CA 2.573 56.428 54.000 -0.241 0.000 0.879 119 D CB -0.168 40.387 40.800 -0.409 0.000 0.921 119 D HN 0.500 8.893 8.370 0.040 0.000 0.510 120 F N -4.481 115.469 119.950 0.000 0.000 2.482 120 F HA 0.120 4.652 4.527 0.008 0.000 0.278 120 F C 2.107 177.912 175.800 0.008 0.000 0.969 120 F CA 1.355 59.356 58.000 0.002 0.000 1.223 120 F CB 0.406 39.400 39.000 -0.011 0.000 1.140 120 F HN -0.558 7.848 8.300 0.278 0.061 0.672 121 V N -2.386 117.655 119.914 0.211 0.000 2.490 121 V HA -0.444 3.705 4.120 0.049 0.000 0.250 121 V C 1.206 177.382 176.094 0.136 0.000 1.061 121 V CA 2.783 65.144 62.300 0.101 0.000 1.064 121 V CB -1.384 30.473 31.823 0.056 0.000 0.670 121 V HN 0.028 8.375 8.190 0.261 0.000 0.461 122 G N -0.667 108.232 108.800 0.166 0.000 2.469 122 G HA2 -0.411 3.749 3.960 0.333 0.000 0.220 122 G HA3 -0.411 3.759 3.960 0.195 -0.093 0.220 122 G C 0.628 175.769 174.900 0.401 0.000 1.136 122 G CA 2.369 47.632 45.100 0.271 0.000 0.759 122 G HN -0.244 8.106 8.290 0.130 0.018 0.562 123 D N 1.658 122.218 120.400 0.266 0.000 2.097 123 D HA -0.246 4.666 4.640 0.454 0.000 0.197 123 D C 2.468 179.001 176.300 0.389 0.000 0.984 123 D CA 3.741 57.953 54.000 0.352 0.000 0.826 123 D CB -0.106 40.816 40.800 0.203 0.000 0.973 123 D HN -0.590 7.865 8.370 0.171 0.018 0.460 124 I N 0.075 120.734 120.570 0.148 0.000 2.127 124 I HA -0.469 3.642 4.170 -0.097 0.000 0.241 124 I C 2.040 178.219 176.117 0.103 0.000 1.075 124 I CA 3.248 64.513 61.300 -0.058 0.000 1.334 124 I CB -0.185 37.564 38.000 -0.418 0.000 1.040 124 I HN -0.975 7.297 8.210 0.103 0.000 0.405 125 L N -0.985 120.375 121.223 0.228 0.000 1.990 125 L HA -0.382 4.184 4.340 0.377 0.000 0.213 125 L C 2.047 179.217 176.870 0.502 0.000 1.072 125 L CA 4.475 59.577 54.840 0.436 0.000 0.755 125 L CB -0.527 41.829 42.059 0.495 0.000 0.889 125 L HN -0.255 8.089 8.230 0.189 0.000 0.432 126 W N -1.530 119.874 121.300 0.174 0.000 2.392 126 W HA -0.428 3.874 4.660 -0.597 0.000 0.279 126 W C 1.677 178.222 176.519 0.044 0.000 1.225 126 W CA 3.436 60.669 57.345 -0.186 0.000 1.233 126 W CB -0.088 29.314 29.460 -0.095 0.000 1.122 126 W HN -0.361 8.270 8.180 0.752 0.000 0.561 127 E N 2.586 122.712 120.200 -0.123 0.000 2.017 127 E HA -0.456 3.423 4.350 -0.785 0.000 0.193 127 E C 2.237 178.780 176.600 -0.096 0.000 0.997 127 E CA 3.087 59.288 56.400 -0.333 0.000 0.804 127 E CB -0.877 28.758 29.700 -0.109 0.000 0.757 127 E HN -0.126 8.273 8.360 0.264 0.119 0.448 128 H N -0.350 118.732 119.070 0.021 0.000 2.389 128 H HA -0.251 4.424 4.556 0.199 0.000 0.299 128 H C 2.357 177.641 175.328 -0.074 0.000 1.081 128 H CA 2.344 58.487 56.048 0.159 0.000 1.345 128 H CB 0.455 30.474 29.762 0.428 0.000 1.393 128 H HN -0.358 8.084 8.280 0.269 0.000 0.520 129 L N -0.565 120.531 121.223 -0.212 0.000 2.046 129 L HA -0.360 3.358 4.340 -1.037 0.000 0.208 129 L C 1.498 178.022 176.870 -0.577 0.000 1.077 129 L CA 3.239 57.678 54.840 -0.667 0.000 0.747 129 L CB -0.070 41.572 42.059 -0.695 0.000 0.896 129 L HN 0.556 8.712 8.230 0.055 0.107 0.432 130 E N -0.677 119.207 120.200 -0.526 0.000 2.150 130 E HA -0.320 3.768 4.350 -0.436 0.000 0.193 130 E C 2.431 178.835 176.600 -0.326 0.000 0.985 130 E CA 2.871 58.973 56.400 -0.498 0.000 0.814 130 E CB -0.140 29.068 29.700 -0.820 0.000 0.752 130 E HN -0.056 7.848 8.360 -0.571 0.114 0.466 131 I N -0.035 120.418 120.570 -0.196 0.000 2.208 131 I HA -0.530 3.601 4.170 -0.064 0.000 0.245 131 I C 1.666 177.669 176.117 -0.189 0.000 1.097 131 I CA 4.108 65.343 61.300 -0.109 0.000 1.363 131 I CB -0.087 37.897 38.000 -0.026 0.000 1.051 131 I HN -0.662 7.337 8.210 -0.176 0.105 0.413 132 L N -1.638 119.412 121.223 -0.288 0.000 2.079 132 L HA -0.406 3.799 4.340 -0.226 0.000 0.210 132 L C 2.823 179.510 176.870 -0.305 0.000 1.081 132 L CA 3.077 57.720 54.840 -0.329 0.000 0.752 132 L CB -0.805 40.920 42.059 -0.557 0.000 0.896 132 L HN -0.476 7.543 8.230 -0.352 0.000 0.433 133 Q N -1.544 118.063 119.800 -0.322 0.000 2.016 133 Q HA -0.348 3.833 4.340 -0.264 0.000 0.200 133 Q C 2.821 178.710 176.000 -0.184 0.000 0.978 133 Q CA 2.980 58.628 55.803 -0.258 0.000 0.833 133 Q CB -0.218 28.368 28.738 -0.253 0.000 0.895 133 Q HN -0.590 7.353 8.270 -0.364 0.109 0.427 134 K N -0.152 120.146 120.400 -0.170 0.000 2.026 134 K HA -0.327 3.926 4.320 -0.112 0.000 0.208 134 K C 2.666 179.201 176.600 -0.109 0.000 1.048 134 K CA 2.820 59.032 56.287 -0.125 0.000 0.929 134 K CB -0.096 32.338 32.500 -0.110 0.000 0.713 134 K HN -0.333 7.799 8.250 -0.196 0.000 0.439 135 E N -2.000 118.128 120.200 -0.121 0.000 2.077 135 E HA -0.209 4.087 4.350 -0.090 0.000 0.193 135 E C 1.501 178.042 176.600 -0.099 0.000 0.989 135 E CA 2.006 58.343 56.400 -0.105 0.000 0.800 135 E CB 0.439 30.070 29.700 -0.114 0.000 0.746 135 E HN 0.048 8.215 8.360 -0.140 0.109 0.452 136 D N 0.263 120.591 120.400 -0.120 0.000 2.514 136 D HA 0.236 4.823 4.640 -0.087 0.000 0.267 136 D C -1.641 174.593 176.300 -0.109 0.000 1.165 136 D CA -0.815 53.119 54.000 -0.110 0.000 0.958 136 D CB -0.100 40.625 40.800 -0.125 0.000 0.992 136 D HN -0.116 8.061 8.370 -0.147 0.105 0.506 137 V N 0.239 120.101 119.914 -0.088 0.000 2.509 137 V HA -0.416 3.754 4.120 -0.090 -0.104 0.297 137 V C 0.654 176.706 176.094 -0.070 0.000 1.014 137 V CA 1.424 63.677 62.300 -0.078 0.000 1.127 137 V CB -0.275 31.512 31.823 -0.061 0.000 0.925 137 V HN -0.238 7.904 8.190 -0.079 0.000 0.480 138 K N 0.000 120.356 120.400 -0.073 0.000 2.780 138 K HA 0.000 4.285 4.320 -0.058 0.000 0.191 138 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 138 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 138 K HN 0.000 8.201 8.250 -0.082 0.000 0.543