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 2job_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAYVQGWEAV AAAVASKIVG LWRNEKTELL GHEcKFTVKP YLKRFQVYYK DATA SEQUENCE GRMWcPGWTA IRGEASTRSQ SGVAGKTAKD FVRKAFQKGL ISQQEANQWL DATA SEQUENCE SS 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 1 E HA 0.000 4.388 4.350 0.063 0.000 0.291 1 E C 0.000 176.656 176.600 0.093 0.000 1.382 1 E CA 0.000 56.445 56.400 0.075 0.000 0.976 1 E CB 0.000 29.755 29.700 0.091 0.000 0.812 2 A N 3.975 126.859 122.820 0.107 0.000 2.446 2 A HA 0.381 4.689 4.320 -0.020 0.000 0.282 2 A C -1.826 175.827 177.584 0.114 0.000 1.102 2 A CA -0.021 52.044 52.037 0.047 0.000 0.737 2 A CB 0.883 19.884 19.000 0.002 0.000 1.212 2 A HN 0.245 8.461 8.150 0.110 0.000 0.434 3 Y N 1.431 121.728 120.300 -0.005 0.000 2.477 3 Y HA 0.296 4.858 4.550 0.021 0.000 0.347 3 Y C -0.284 175.628 175.900 0.020 0.000 0.981 3 Y CA -1.432 56.675 58.100 0.011 0.000 1.033 3 Y CB 1.160 39.625 38.460 0.007 0.000 1.245 3 Y HN -0.214 7.874 8.280 -0.321 0.000 0.455 4 V N 0.468 120.417 119.914 0.058 0.000 0.620 4 V HA -0.517 3.656 4.120 0.088 0.000 0.092 4 V C 0.923 177.006 176.094 -0.018 0.000 1.598 4 V CA 2.635 64.949 62.300 0.024 0.000 3.316 4 V CB -0.814 31.031 31.823 0.037 0.000 0.589 4 V HN 0.592 8.871 8.190 0.149 0.000 0.601 5 Q N 1.994 121.678 119.800 -0.193 0.000 3.247 5 Q HA 0.075 4.486 4.340 0.118 0.000 0.326 5 Q C 0.860 176.711 176.000 -0.249 0.000 1.402 5 Q CA -0.551 55.150 55.803 -0.170 0.000 0.994 5 Q CB -1.779 26.748 28.738 -0.350 0.000 1.647 5 Q HN 0.054 8.032 8.270 -0.425 0.037 0.523 6 G N 1.947 110.729 108.800 -0.029 0.000 2.418 6 G HA2 -0.249 3.661 3.960 -0.083 0.000 0.217 6 G HA3 -0.249 3.750 3.960 0.065 0.000 0.217 6 G C 0.537 175.410 174.900 -0.046 0.000 1.158 6 G CA 2.136 47.224 45.100 -0.021 0.000 0.771 6 G HN 0.123 8.405 8.290 0.090 0.063 0.545 7 W N -0.421 120.815 121.300 -0.108 0.000 2.363 7 W HA -0.335 4.244 4.660 -0.135 0.000 0.296 7 W C 0.459 176.734 176.519 -0.408 0.000 1.212 7 W CA 2.497 59.698 57.345 -0.240 0.000 1.260 7 W CB -0.958 28.374 29.460 -0.213 0.000 1.131 7 W HN -0.045 8.414 8.180 0.465 0.000 0.530 8 E N 1.650 120.893 120.200 -1.594 0.000 2.106 8 E HA -0.357 3.039 4.350 -1.590 0.000 0.192 8 E C 1.208 177.410 176.600 -0.662 0.000 0.984 8 E CA 2.831 58.390 56.400 -1.402 0.000 0.806 8 E CB -0.763 28.126 29.700 -1.352 0.000 0.750 8 E HN -0.399 6.766 8.360 -1.832 0.097 0.458 9 A N -0.611 121.929 122.820 -0.468 0.000 1.930 9 A HA -0.199 3.978 4.320 -0.238 0.000 0.217 9 A C 2.233 179.717 177.584 -0.168 0.000 1.175 9 A CA 3.124 55.008 52.037 -0.255 0.000 0.627 9 A CB -0.698 18.191 19.000 -0.185 0.000 0.815 9 A HN -0.460 7.310 8.150 -0.498 0.080 0.443 10 V N -0.525 119.302 119.914 -0.146 0.000 2.407 10 V HA -0.502 3.629 4.120 0.019 0.000 0.248 10 V C 1.709 177.788 176.094 -0.025 0.000 1.055 10 V CA 3.951 66.237 62.300 -0.024 0.000 1.049 10 V CB -0.648 31.211 31.823 0.060 0.000 0.662 10 V HN -0.244 7.833 8.190 -0.189 0.000 0.455 11 A N -0.408 122.315 122.820 -0.161 0.000 1.933 11 A HA -0.424 3.909 4.320 0.021 0.000 0.218 11 A C 1.336 178.885 177.584 -0.059 0.000 1.175 11 A CA 3.221 55.193 52.037 -0.109 0.000 0.628 11 A CB -0.930 17.893 19.000 -0.295 0.000 0.814 11 A HN -0.242 7.641 8.150 -0.315 0.078 0.444 12 A N -1.500 121.249 122.820 -0.117 0.000 1.902 12 A HA -0.405 3.878 4.320 -0.063 0.000 0.217 12 A C 1.451 179.030 177.584 -0.009 0.000 1.181 12 A CA 2.931 54.925 52.037 -0.072 0.000 0.623 12 A CB -0.503 18.431 19.000 -0.110 0.000 0.818 12 A HN -0.310 7.645 8.150 -0.193 0.079 0.443 13 A N -1.417 121.405 122.820 0.004 0.000 1.933 13 A HA -0.255 4.077 4.320 0.020 0.000 0.218 13 A C 2.109 179.759 177.584 0.111 0.000 1.175 13 A CA 3.050 55.111 52.037 0.040 0.000 0.628 13 A CB -0.796 18.229 19.000 0.041 0.000 0.814 13 A HN -0.262 7.874 8.150 -0.022 0.000 0.444 14 V N -1.237 118.787 119.914 0.183 0.000 2.407 14 V HA -0.481 3.980 4.120 0.569 0.000 0.248 14 V C 1.914 178.199 176.094 0.317 0.000 1.055 14 V CA 3.974 66.501 62.300 0.378 0.000 1.049 14 V CB -0.800 31.220 31.823 0.329 0.000 0.662 14 V HN -0.254 7.941 8.190 0.137 0.078 0.455 15 A N -0.413 122.497 122.820 0.150 0.000 1.933 15 A HA -0.386 3.959 4.320 0.042 0.000 0.218 15 A C 1.946 179.572 177.584 0.071 0.000 1.175 15 A CA 3.335 55.414 52.037 0.070 0.000 0.628 15 A CB -0.941 18.069 19.000 0.016 0.000 0.814 15 A HN -0.038 8.098 8.150 0.108 0.079 0.444 16 S N -1.702 114.037 115.700 0.066 0.000 2.382 16 S HA -0.352 4.148 4.470 0.050 0.000 0.228 16 S C 1.857 176.485 174.600 0.047 0.000 1.027 16 S CA 3.679 61.907 58.200 0.048 0.000 0.991 16 S CB -0.344 62.869 63.200 0.022 0.000 0.823 16 S HN -0.306 7.963 8.310 0.062 0.078 0.469 17 K N 1.600 122.019 120.400 0.033 0.000 2.148 17 K HA -0.228 4.002 4.320 -0.150 0.000 0.204 17 K C 2.547 179.178 176.600 0.053 0.000 1.050 17 K CA 2.819 59.038 56.287 -0.113 0.000 0.942 17 K CB -0.341 31.892 32.500 -0.445 0.000 0.724 17 K HN -0.499 7.719 8.250 0.076 0.078 0.446 18 I N -0.735 119.985 120.570 0.250 0.000 2.226 18 I HA -0.360 4.066 4.170 0.426 0.000 0.245 18 I C 2.140 178.435 176.117 0.296 0.000 1.100 18 I CA 2.901 64.366 61.300 0.276 0.000 1.374 18 I CB -0.495 37.515 38.000 0.016 0.000 1.057 18 I HN -0.508 7.731 8.210 0.248 0.120 0.413 19 V N -1.543 118.522 119.914 0.251 0.000 2.358 19 V HA -0.404 4.034 4.120 0.530 0.000 0.246 19 V C 2.555 178.821 176.094 0.288 0.000 1.047 19 V CA 4.206 66.714 62.300 0.347 0.000 1.035 19 V CB -0.079 31.881 31.823 0.228 0.000 0.658 19 V HN -0.664 7.625 8.190 0.164 0.000 0.452 20 G N -0.529 108.368 108.800 0.161 0.000 2.443 20 G HA2 -0.200 3.816 3.960 0.093 0.000 0.219 20 G HA3 -0.200 3.779 3.960 0.031 0.000 0.219 20 G C -0.099 174.859 174.900 0.097 0.000 1.131 20 G CA 1.813 46.968 45.100 0.091 0.000 0.775 20 G HN -0.506 7.859 8.290 0.124 0.000 0.547 21 L N -0.923 120.388 121.223 0.147 0.000 3.154 21 L HA 0.311 4.703 4.340 0.087 0.000 0.266 21 L C -1.949 175.095 176.870 0.290 0.000 1.300 21 L CA -1.450 53.479 54.840 0.149 0.000 1.028 21 L CB 0.339 42.454 42.059 0.094 0.000 1.412 21 L HN -0.496 7.707 8.230 0.178 0.134 0.564 22 W N 0.231 121.592 121.300 0.101 0.000 2.469 22 W HA 0.299 5.048 4.660 0.148 0.000 0.320 22 W C -1.226 175.300 176.519 0.012 0.000 1.086 22 W CA -1.065 56.346 57.345 0.109 0.000 1.211 22 W CB 1.733 31.293 29.460 0.166 0.000 1.298 22 W HN -0.821 7.527 8.180 0.387 0.065 0.525 23 R N 5.430 125.719 120.500 -0.352 0.000 2.603 23 R HA 0.187 4.292 4.340 -0.391 0.000 0.225 23 R C 1.273 177.007 176.300 -0.942 0.000 1.300 23 R CA -1.051 54.756 56.100 -0.488 0.000 1.075 23 R CB 2.138 32.323 30.300 -0.192 0.000 1.663 23 R HN 0.576 8.850 8.270 0.006 0.000 0.546 24 N N -2.224 116.132 118.700 -0.573 0.000 2.091 24 N HA -0.298 4.058 4.740 -0.642 0.000 0.193 24 N C -0.396 174.836 175.510 -0.463 0.000 1.021 24 N CA 2.980 55.709 53.050 -0.535 0.000 0.862 24 N CB 0.293 38.622 38.487 -0.263 0.000 1.018 24 N HN 0.224 8.379 8.380 -0.375 0.000 0.429 25 E N -6.651 113.426 120.200 -0.206 0.000 3.640 25 E HA 0.232 4.969 4.350 0.370 -0.165 0.157 25 E C -1.923 174.773 176.600 0.160 0.000 0.974 25 E CA -0.908 55.561 56.400 0.115 0.000 1.465 25 E CB 0.490 30.229 29.700 0.065 0.000 1.098 25 E HN -0.218 8.016 8.360 -0.201 0.004 0.414 26 K N -0.496 120.010 120.400 0.178 0.000 2.551 26 K HA 0.353 4.821 4.320 0.085 -0.097 0.269 26 K C -2.686 174.071 176.600 0.262 0.000 0.949 26 K CA -0.473 55.901 56.287 0.144 0.000 0.849 26 K CB 3.804 36.333 32.500 0.048 0.000 1.411 26 K HN -0.538 7.750 8.250 0.063 0.000 0.432 27 T N 2.699 117.365 114.554 0.187 0.000 2.731 27 T HA 0.506 5.005 4.350 0.249 0.000 0.300 27 T C -2.768 171.996 174.700 0.106 0.000 1.283 27 T CA -2.197 60.035 62.100 0.219 0.000 1.005 27 T CB 1.905 70.954 68.868 0.302 0.000 1.420 27 T HN 0.678 8.857 8.240 0.080 0.109 0.503 28 E N 1.277 121.565 120.200 0.147 0.000 2.246 28 E HA 0.735 5.246 4.350 0.013 -0.153 0.266 28 E C -2.081 174.535 176.600 0.026 0.000 0.880 28 E CA -1.793 54.654 56.400 0.077 0.000 0.762 28 E CB 2.624 32.387 29.700 0.106 0.000 1.180 28 E HN 0.272 8.776 8.360 0.241 0.000 0.416 29 L N 3.612 124.686 121.223 -0.250 0.000 2.305 29 L HA 0.356 3.886 4.340 -1.350 0.000 0.284 29 L C -0.132 176.160 176.870 -0.963 0.000 1.013 29 L CA -1.101 53.284 54.840 -0.759 0.000 0.819 29 L CB 2.612 44.460 42.059 -0.352 0.000 1.227 29 L HN -0.005 8.126 8.230 -0.165 0.000 0.417 30 L N 4.341 124.715 121.223 -1.415 0.000 4.001 30 L HA -0.368 3.629 4.340 -0.571 0.000 0.413 30 L C 0.019 176.406 176.870 -0.805 0.000 1.185 30 L CA 1.092 55.407 54.840 -0.876 0.000 0.963 30 L CB -0.738 40.791 42.059 -0.883 0.000 1.976 30 L HN 0.908 7.478 8.230 -2.766 0.000 0.939 31 G N -4.929 103.572 108.800 -0.498 0.000 2.199 31 G HA2 -0.433 3.423 3.960 -0.173 0.000 0.254 31 G HA3 -0.433 3.237 3.960 -0.483 0.000 0.254 31 G C -0.153 174.420 174.900 -0.545 0.000 0.982 31 G CA -0.030 44.811 45.100 -0.430 0.000 0.632 31 G HN 0.279 8.370 8.290 -0.288 0.027 0.529 32 H N 0.951 119.782 119.070 -0.399 0.000 2.488 32 H HA 0.183 4.599 4.556 -0.232 0.000 0.347 32 H C -0.724 174.516 175.328 -0.147 0.000 1.174 32 H CA -0.765 55.090 56.048 -0.320 0.000 1.307 32 H CB 1.609 31.011 29.762 -0.600 0.000 1.517 32 H HN 0.006 7.577 8.280 -0.846 0.202 0.554 33 E N 0.162 120.410 120.200 0.080 0.000 2.313 33 E HA 0.068 4.439 4.350 0.033 0.000 0.276 33 E C -1.346 175.290 176.600 0.060 0.000 1.031 33 E CA 0.722 57.156 56.400 0.057 0.000 0.857 33 E CB 1.043 30.783 29.700 0.066 0.000 1.040 33 E HN 0.181 8.612 8.360 0.118 0.000 0.408 34 c N 2.388 120.988 118.600 -0.000 0.000 3.236 34 c HA 0.245 4.782 4.570 -0.054 0.000 0.312 34 c C -2.052 171.921 174.090 -0.194 0.000 1.374 34 c CA -1.278 54.991 56.329 -0.100 0.000 1.455 34 c CB 4.699 47.104 42.510 -0.175 0.000 1.834 34 c HN 0.788 9.021 8.230 0.004 0.000 0.460 35 K N 0.572 120.674 120.400 -0.495 0.000 2.483 35 K HA 0.456 4.619 4.320 -0.262 0.000 0.256 35 K C -2.269 173.839 176.600 -0.820 0.000 0.961 35 K CA -1.297 54.613 56.287 -0.627 0.000 0.873 35 K CB 2.645 34.656 32.500 -0.815 0.000 1.107 35 K HN 0.997 8.735 8.250 -0.667 0.111 0.432 36 F N 8.880 128.535 119.950 -0.492 0.000 2.458 36 F HA 0.529 4.662 4.527 -0.657 0.000 0.336 36 F C -2.014 173.674 175.800 -0.187 0.000 1.114 36 F CA -3.612 54.080 58.000 -0.515 0.000 0.987 36 F CB 3.008 41.638 39.000 -0.616 0.000 1.130 36 F HN 0.626 8.965 8.300 0.065 0.000 0.458 37 T N 4.781 119.272 114.554 -0.105 0.000 2.864 37 T HA 0.357 4.842 4.350 0.225 0.000 0.299 37 T C -2.254 172.368 174.700 -0.129 0.000 1.166 37 T CA -1.451 60.642 62.100 -0.012 0.000 1.007 37 T CB 3.469 72.430 68.868 0.156 0.000 1.219 37 T HN 0.752 9.085 8.240 0.155 0.000 0.506 38 V N 0.739 120.648 119.914 -0.007 0.000 2.962 38 V HA 0.230 4.405 4.120 -0.067 -0.095 0.313 38 V C -2.075 173.971 176.094 -0.080 0.000 1.099 38 V CA -2.334 59.931 62.300 -0.058 0.000 0.971 38 V CB 2.922 34.730 31.823 -0.024 0.000 1.028 38 V HN 0.329 8.603 8.190 0.140 0.000 0.430 39 K N 5.761 126.023 120.400 -0.231 0.000 2.729 39 K HA 0.430 4.573 4.320 -0.295 0.000 0.269 39 K C -2.489 173.551 176.600 -0.933 0.000 1.065 39 K CA -2.787 53.267 56.287 -0.388 0.000 1.000 39 K CB 3.189 35.607 32.500 -0.137 0.000 1.283 39 K HN 0.666 8.655 8.250 -0.247 0.113 0.491 40 P HA 0.426 4.369 4.420 -0.992 -0.119 0.277 40 P C -1.328 175.513 177.300 -0.765 0.000 1.240 40 P CA -0.468 62.041 63.100 -0.984 0.000 0.798 40 P CB 0.764 31.847 31.700 -1.029 0.000 0.979 41 Y N -0.301 119.977 120.300 -0.038 0.000 2.833 41 Y HA 0.232 4.774 4.550 -0.014 0.000 0.319 41 Y C -0.929 175.006 175.900 0.059 0.000 1.254 41 Y CA -1.642 56.464 58.100 0.011 0.000 1.138 41 Y CB 2.747 41.218 38.460 0.018 0.000 1.352 41 Y HN 0.564 8.606 8.280 -0.219 0.107 0.546 42 L N -0.915 120.451 121.223 0.238 0.000 2.422 42 L HA 0.431 4.988 4.340 0.168 -0.116 0.264 42 L C -1.664 175.257 176.870 0.084 0.000 0.984 42 L CA -0.774 54.154 54.840 0.147 0.000 0.819 42 L CB 3.835 45.950 42.059 0.094 0.000 1.330 42 L HN 0.101 8.475 8.230 0.241 0.000 0.410 43 K N 2.513 122.940 120.400 0.046 0.000 2.313 43 K HA 0.480 4.736 4.320 -0.107 0.000 0.235 43 K C 1.100 177.567 176.600 -0.222 0.000 1.035 43 K CA -1.631 54.591 56.287 -0.108 0.000 0.868 43 K CB 2.251 34.686 32.500 -0.109 0.000 1.232 43 K HN 0.535 8.728 8.250 0.082 0.106 0.459 44 R N 0.338 120.593 120.500 -0.407 0.000 2.154 44 R HA -0.226 4.044 4.340 -0.116 0.000 0.248 44 R C -0.044 176.152 176.300 -0.173 0.000 1.155 44 R CA 2.735 58.643 56.100 -0.320 0.000 0.979 44 R CB -0.074 29.979 30.300 -0.412 0.000 0.869 44 R HN 0.460 8.464 8.270 -0.444 0.000 0.452 45 F N -7.660 112.335 119.950 0.075 0.000 2.438 45 F HA 0.286 4.847 4.527 0.056 0.000 0.381 45 F C -1.719 174.127 175.800 0.077 0.000 1.448 45 F CA -1.330 56.709 58.000 0.065 0.000 1.070 45 F CB -0.501 38.529 39.000 0.051 0.000 1.432 45 F HN -0.770 6.819 8.300 -1.138 0.027 0.504 46 Q N -0.278 119.574 119.800 0.088 0.000 2.685 46 Q HA 0.296 4.719 4.340 0.138 0.000 0.301 46 Q C -2.366 173.699 176.000 0.109 0.000 0.924 46 Q CA -0.330 55.550 55.803 0.128 0.000 0.755 46 Q CB 4.795 33.647 28.738 0.189 0.000 1.470 46 Q HN -0.571 7.593 8.270 -0.016 0.096 0.434 47 V N 0.451 120.393 119.914 0.047 0.000 2.525 47 V HA 0.298 4.640 4.120 0.171 -0.119 0.299 47 V C -1.607 174.496 176.094 0.015 0.000 1.034 47 V CA -0.905 61.453 62.300 0.097 0.000 0.863 47 V CB 1.519 33.393 31.823 0.085 0.000 0.999 47 V HN 0.287 8.446 8.190 -0.052 0.000 0.423 48 Y N 5.836 126.221 120.300 0.141 0.000 2.446 48 Y HA 0.098 4.752 4.550 0.173 0.000 0.338 48 Y C -1.750 174.239 175.900 0.147 0.000 1.055 48 Y CA -1.161 57.037 58.100 0.164 0.000 1.101 48 Y CB 3.954 42.507 38.460 0.155 0.000 1.221 48 Y HN -0.147 8.367 8.280 0.389 0.000 0.460 49 Y N 2.369 122.725 120.300 0.095 0.000 2.334 49 Y HA 0.296 4.783 4.550 -0.105 0.000 0.336 49 Y C -1.723 174.183 175.900 0.009 0.000 0.960 49 Y CA -0.823 57.267 58.100 -0.016 0.000 1.164 49 Y CB 1.886 40.337 38.460 -0.015 0.000 1.155 49 Y HN 1.000 9.407 8.280 0.385 0.104 0.478 50 K N 4.622 124.941 120.400 -0.134 0.000 2.238 50 K HA 0.676 5.185 4.320 0.127 -0.113 0.239 50 K C -1.451 175.147 176.600 -0.003 0.000 0.987 50 K CA -2.287 54.005 56.287 0.008 0.000 0.857 50 K CB 4.449 36.991 32.500 0.070 0.000 1.154 50 K HN -0.265 7.699 8.250 -0.477 0.000 0.439 51 G N -0.730 108.128 108.800 0.098 0.000 2.673 51 G HA2 0.552 4.632 3.960 0.076 0.000 0.292 51 G HA3 0.552 4.584 3.960 0.120 0.000 0.292 51 G C -3.380 171.644 174.900 0.207 0.000 1.450 51 G CA 0.434 45.606 45.100 0.121 0.000 0.837 51 G HN -0.101 8.271 8.290 0.136 0.000 0.505 52 R N 0.600 121.269 120.500 0.283 0.000 2.604 52 R HA 0.520 5.151 4.340 0.290 -0.117 0.270 52 R C -2.649 173.908 176.300 0.429 0.000 1.052 52 R CA -0.332 55.992 56.100 0.372 0.000 0.902 52 R CB 4.446 35.004 30.300 0.429 0.000 1.233 52 R HN 0.632 9.058 8.270 0.260 0.000 0.455 53 M N 2.486 122.277 119.600 0.318 0.000 2.484 53 M HA 0.997 5.428 4.480 -0.393 -0.186 0.289 53 M C -2.726 173.653 176.300 0.132 0.000 1.206 53 M CA -1.154 54.105 55.300 -0.068 0.000 0.892 53 M CB 4.712 36.984 32.600 -0.547 0.000 1.712 53 M HN 0.645 9.124 8.290 0.316 0.000 0.462 54 W N -4.163 117.043 121.300 -0.156 0.000 2.959 54 W HA 0.551 5.248 4.660 0.062 0.000 0.358 54 W C -2.955 173.509 176.519 -0.092 0.000 1.228 54 W CA -1.243 56.081 57.345 -0.036 0.000 1.183 54 W CB 1.752 31.302 29.460 0.149 0.000 1.467 54 W HN 0.670 8.230 8.180 -1.033 0.000 0.578 55 c N 0.823 119.627 118.600 0.340 0.000 2.409 55 c HA 0.489 5.096 4.570 0.062 0.000 0.297 55 c C -1.455 172.845 174.090 0.351 0.000 1.083 55 c CA -1.828 54.652 56.329 0.252 0.000 1.515 55 c CB -0.348 42.412 42.510 0.417 0.000 1.869 55 c HN 0.486 9.118 8.230 0.670 0.000 0.413 56 P HA 0.049 4.643 4.420 0.290 0.000 0.252 56 P C -0.682 176.744 177.300 0.210 0.000 1.727 56 P CA 0.494 63.779 63.100 0.308 0.000 1.134 56 P CB -1.294 30.623 31.700 0.362 0.000 1.876 57 G N 2.992 111.910 108.800 0.197 0.000 4.003 57 G HA2 -0.162 3.875 3.960 0.129 0.000 0.204 57 G HA3 -0.162 3.893 3.960 0.158 0.000 0.204 57 G C -0.191 174.823 174.900 0.189 0.000 1.077 57 G CA 0.617 45.815 45.100 0.163 0.000 0.872 57 G HN -0.063 8.331 8.290 0.209 0.022 0.350 58 W N 2.121 123.400 121.300 -0.036 0.000 2.408 58 W HA -0.022 4.428 4.660 -0.350 0.000 0.311 58 W C -0.295 176.155 176.519 -0.115 0.000 1.190 58 W CA 1.189 58.416 57.345 -0.197 0.000 1.321 58 W CB 0.680 30.021 29.460 -0.199 0.000 1.143 58 W HN -0.148 8.246 8.180 0.357 0.000 0.501 59 T N -4.829 109.730 114.554 0.007 0.000 2.612 59 T HA 0.113 4.391 4.350 -0.120 0.000 0.296 59 T C -2.295 172.391 174.700 -0.024 0.000 1.148 59 T CA -0.590 61.423 62.100 -0.144 0.000 1.077 59 T CB 0.543 69.145 68.868 -0.444 0.000 1.591 59 T HN -0.749 7.590 8.240 0.166 0.000 0.479 60 A N 1.147 123.927 122.820 -0.066 0.000 3.165 60 A HA 0.468 4.816 4.320 0.046 0.000 0.331 60 A C -1.320 176.243 177.584 -0.034 0.000 1.034 60 A CA -0.634 51.395 52.037 -0.013 0.000 0.906 60 A CB -0.643 18.337 19.000 -0.033 0.000 1.054 60 A HN 0.051 8.121 8.150 -0.134 0.000 0.484 61 I N 0.006 120.582 120.570 0.009 0.000 2.969 61 I HA 0.256 4.384 4.170 -0.070 0.000 0.307 61 I C -2.252 173.967 176.117 0.169 0.000 1.149 61 I CA -1.257 60.007 61.300 -0.061 0.000 1.008 61 I CB 4.519 42.320 38.000 -0.332 0.000 1.232 61 I HN -0.297 7.976 8.210 0.106 0.000 0.435 62 R N -0.540 120.043 120.500 0.138 0.000 2.817 62 R HA 0.697 5.632 4.340 0.821 -0.103 0.268 62 R C -1.292 175.203 176.300 0.325 0.000 1.027 62 R CA -1.787 54.567 56.100 0.423 0.000 0.928 62 R CB 3.396 33.847 30.300 0.252 0.000 1.228 62 R HN 0.112 8.385 8.270 0.005 0.000 0.469 63 G N -0.821 108.241 108.800 0.437 0.000 2.734 63 G HA2 0.315 4.377 3.960 0.171 0.000 0.293 63 G HA3 0.315 4.494 3.960 0.302 -0.038 0.293 63 G C -3.217 171.818 174.900 0.224 0.000 1.422 63 G CA 0.735 45.998 45.100 0.271 0.000 1.177 63 G HN 0.272 8.885 8.290 0.538 0.000 0.565 64 E N 1.639 121.937 120.200 0.163 0.000 2.433 64 E HA 0.148 4.636 4.350 0.166 -0.038 0.273 64 E C -2.912 173.759 176.600 0.119 0.000 0.950 64 E CA -1.771 54.723 56.400 0.157 0.000 0.796 64 E CB 3.297 33.102 29.700 0.175 0.000 1.330 64 E HN -0.058 8.383 8.360 0.135 0.000 0.455 65 A N -1.493 121.401 122.820 0.124 0.000 2.610 65 A HA 0.413 4.793 4.320 0.100 0.000 0.291 65 A C -2.783 174.880 177.584 0.132 0.000 1.086 65 A CA -0.235 51.868 52.037 0.110 0.000 0.677 65 A CB 2.698 21.752 19.000 0.089 0.000 1.278 65 A HN 0.297 8.533 8.150 0.143 0.000 0.414 66 S N -0.996 114.787 115.700 0.138 0.000 2.564 66 S HA 0.985 5.738 4.470 0.184 -0.172 0.274 66 S C -1.127 173.593 174.600 0.199 0.000 1.124 66 S CA -0.614 57.694 58.200 0.181 0.000 0.869 66 S CB 3.601 66.917 63.200 0.194 0.000 1.105 66 S HN 0.149 8.532 8.310 0.122 0.000 0.472 67 T N 0.990 115.690 114.554 0.242 0.000 2.654 67 T HA 0.252 4.745 4.350 0.239 0.000 0.303 67 T C -1.090 173.688 174.700 0.130 0.000 1.656 67 T CA -0.769 61.448 62.100 0.195 0.000 0.971 67 T CB 0.612 69.547 68.868 0.112 0.000 1.811 67 T HN 0.500 8.798 8.240 0.273 0.106 0.483 68 R N 0.222 120.714 120.500 -0.012 0.000 2.127 68 R HA 0.064 4.283 4.340 -0.201 0.000 0.217 68 R C 0.194 176.411 176.300 -0.138 0.000 1.074 68 R CA 1.352 57.368 56.100 -0.139 0.000 0.991 68 R CB 0.469 30.659 30.300 -0.185 0.000 0.895 68 R HN 0.331 8.603 8.270 0.003 0.000 0.450 69 S N 0.744 116.381 115.700 -0.106 0.000 2.572 69 S HA -0.018 4.336 4.470 -0.194 0.000 0.279 69 S C 0.320 174.746 174.600 -0.289 0.000 1.341 69 S CA -0.355 57.746 58.200 -0.165 0.000 1.043 69 S CB 0.815 63.967 63.200 -0.079 0.000 0.887 69 S HN -0.572 7.706 8.310 -0.052 0.000 0.516 70 Q N 3.216 122.741 119.800 -0.458 0.000 2.061 70 Q HA -0.209 3.346 4.340 -1.308 0.000 0.195 70 Q C 1.994 177.910 176.000 -0.140 0.000 0.967 70 Q CA 2.953 58.347 55.803 -0.681 0.000 0.829 70 Q CB 0.027 28.355 28.738 -0.683 0.000 0.900 70 Q HN 0.582 8.635 8.270 -0.362 0.000 0.450 71 S N -0.263 115.389 115.700 -0.080 0.000 2.414 71 S HA -0.139 4.378 4.470 0.078 0.000 0.227 71 S C 1.921 176.543 174.600 0.036 0.000 1.022 71 S CA 1.756 59.971 58.200 0.024 0.000 0.958 71 S CB -0.263 62.947 63.200 0.016 0.000 0.797 71 S HN 0.141 8.377 8.310 -0.124 0.000 0.493 72 G N 2.160 110.961 108.800 0.003 0.000 2.442 72 G HA2 -0.160 3.813 3.960 0.022 0.000 0.219 72 G HA3 -0.160 3.803 3.960 0.005 0.000 0.219 72 G C 1.166 176.098 174.900 0.053 0.000 1.141 72 G CA 1.825 46.937 45.100 0.020 0.000 0.763 72 G HN 0.246 8.495 8.290 -0.037 0.019 0.554 73 V N 1.596 121.557 119.914 0.078 0.000 2.490 73 V HA -0.342 3.843 4.120 0.109 0.000 0.250 73 V C 1.031 177.205 176.094 0.134 0.000 1.061 73 V CA 2.189 64.562 62.300 0.122 0.000 1.064 73 V CB -0.517 31.420 31.823 0.190 0.000 0.670 73 V HN -0.684 7.533 8.190 0.059 0.008 0.461 74 A N -0.207 122.699 122.820 0.144 0.000 1.877 74 A HA -0.270 4.315 4.320 0.442 0.000 0.216 74 A C 1.857 179.541 177.584 0.167 0.000 1.186 74 A CA 3.251 55.443 52.037 0.259 0.000 0.620 74 A CB -0.806 18.295 19.000 0.169 0.000 0.822 74 A HN -0.683 7.428 8.150 0.122 0.113 0.443 75 G N -2.762 106.092 108.800 0.091 0.000 2.422 75 G HA2 -0.350 3.617 3.960 0.012 0.000 0.218 75 G HA3 -0.350 3.631 3.960 0.034 0.000 0.218 75 G C 1.285 176.187 174.900 0.003 0.000 1.140 75 G CA 1.668 46.786 45.100 0.031 0.000 0.775 75 G HN -0.324 8.023 8.290 0.094 0.000 0.545 76 K N 1.778 122.195 120.400 0.028 0.000 2.057 76 K HA -0.209 4.118 4.320 0.013 0.000 0.206 76 K C 2.268 178.878 176.600 0.017 0.000 1.050 76 K CA 2.801 59.103 56.287 0.026 0.000 0.935 76 K CB -0.234 32.297 32.500 0.052 0.000 0.715 76 K HN -0.029 8.149 8.250 0.052 0.102 0.439 77 T N 1.811 116.375 114.554 0.016 0.000 2.746 77 T HA -0.362 3.914 4.350 0.050 0.103 0.267 77 T C 1.331 175.943 174.700 -0.148 0.000 1.039 77 T CA 5.088 67.178 62.100 -0.016 0.000 1.142 77 T CB -0.056 68.852 68.868 0.066 0.000 0.866 77 T HN 0.106 8.273 8.240 0.052 0.104 0.444 78 A N 0.583 123.222 122.820 -0.302 0.000 1.968 78 A HA -0.283 3.807 4.320 -0.383 0.000 0.217 78 A C 1.250 178.821 177.584 -0.022 0.000 1.169 78 A CA 3.114 54.979 52.037 -0.286 0.000 0.638 78 A CB -0.690 18.102 19.000 -0.346 0.000 0.812 78 A HN -0.294 7.683 8.150 -0.288 0.000 0.446 79 K N -0.632 119.759 120.400 -0.016 0.000 2.097 79 K HA -0.305 4.026 4.320 0.017 0.000 0.205 79 K C 1.782 178.405 176.600 0.038 0.000 1.050 79 K CA 3.384 59.677 56.287 0.010 0.000 0.938 79 K CB -0.037 32.452 32.500 -0.019 0.000 0.718 79 K HN -0.249 7.892 8.250 -0.043 0.082 0.442 80 D N -0.610 119.820 120.400 0.051 0.000 2.144 80 D HA -0.258 4.408 4.640 0.044 0.000 0.200 80 D C 2.113 178.471 176.300 0.097 0.000 0.978 80 D CA 4.027 58.067 54.000 0.067 0.000 0.833 80 D CB 0.093 40.938 40.800 0.075 0.000 0.961 80 D HN -0.448 7.944 8.370 0.037 0.000 0.470 81 F N 1.383 121.322 119.950 -0.018 0.000 2.146 81 F HA -0.241 4.458 4.527 0.017 -0.161 0.298 81 F C 1.369 177.176 175.800 0.012 0.000 1.096 81 F CA 3.194 61.191 58.000 -0.005 0.000 1.275 81 F CB 0.294 39.268 39.000 -0.044 0.000 1.008 81 F HN -0.591 7.849 8.300 0.233 0.000 0.480 82 V N 0.157 120.177 119.914 0.177 0.000 2.427 82 V HA -0.535 3.647 4.120 0.104 0.000 0.248 82 V C 1.709 177.858 176.094 0.092 0.000 1.051 82 V CA 4.062 66.439 62.300 0.129 0.000 1.048 82 V CB -0.651 31.283 31.823 0.186 0.000 0.666 82 V HN 0.020 8.368 8.190 0.263 0.000 0.456 83 R N -0.232 120.308 120.500 0.067 0.000 2.092 83 R HA -0.415 4.053 4.340 0.213 0.000 0.231 83 R C 2.308 178.658 176.300 0.084 0.000 1.119 83 R CA 4.303 60.475 56.100 0.120 0.000 0.970 83 R CB -0.201 30.142 30.300 0.072 0.000 0.864 83 R HN 0.050 8.273 8.270 0.053 0.079 0.440 84 K N -0.830 119.542 120.400 -0.047 0.000 2.097 84 K HA -0.231 4.056 4.320 -0.055 0.000 0.205 84 K C 1.851 178.343 176.600 -0.179 0.000 1.050 84 K CA 2.932 59.149 56.287 -0.115 0.000 0.938 84 K CB -0.285 32.105 32.500 -0.183 0.000 0.718 84 K HN -0.459 7.746 8.250 -0.075 0.000 0.442 85 A N -1.522 121.123 122.820 -0.291 0.000 2.014 85 A HA -0.198 3.902 4.320 -0.368 0.000 0.218 85 A C 1.138 178.632 177.584 -0.151 0.000 1.163 85 A CA 2.751 54.593 52.037 -0.326 0.000 0.652 85 A CB -0.537 18.167 19.000 -0.493 0.000 0.808 85 A HN -0.397 7.537 8.150 -0.360 0.000 0.449 86 F N 0.004 119.885 119.950 -0.114 0.000 2.206 86 F HA -0.186 4.322 4.527 -0.031 0.000 0.298 86 F C 2.032 177.786 175.800 -0.075 0.000 1.090 86 F CA 3.529 61.514 58.000 -0.025 0.000 1.323 86 F CB 0.629 39.712 39.000 0.139 0.000 1.028 86 F HN 0.023 8.322 8.300 0.185 0.111 0.492 87 Q N -1.595 118.281 119.800 0.127 0.000 2.119 87 Q HA -0.283 4.055 4.340 -0.002 0.000 0.201 87 Q C 1.761 177.712 176.000 -0.081 0.000 0.972 87 Q CA 2.756 58.563 55.803 0.007 0.000 0.847 87 Q CB 0.063 28.808 28.738 0.012 0.000 0.903 87 Q HN -0.324 8.036 8.270 0.150 0.000 0.433 88 K N -3.001 117.330 120.400 -0.114 0.000 2.007 88 K HA -0.065 4.183 4.320 -0.120 0.000 0.206 88 K C 0.686 177.181 176.600 -0.174 0.000 1.047 88 K CA 0.457 56.657 56.287 -0.144 0.000 0.937 88 K CB 1.049 33.447 32.500 -0.170 0.000 0.718 88 K HN -0.631 7.553 8.250 -0.110 0.000 0.438 89 G N -3.739 104.924 108.800 -0.228 0.000 2.467 89 G HA2 -0.190 3.577 3.960 -0.321 0.000 0.226 89 G HA3 -0.190 3.647 3.960 -0.206 0.000 0.226 89 G C -1.280 173.460 174.900 -0.266 0.000 1.162 89 G CA -0.208 44.738 45.100 -0.257 0.000 0.838 89 G HN -0.373 7.771 8.290 -0.243 0.000 0.498 90 L N -1.261 119.770 121.223 -0.320 0.000 2.666 90 L HA 0.316 4.503 4.340 -0.256 0.000 0.184 90 L C -0.316 176.421 176.870 -0.222 0.000 1.092 90 L CA -0.312 54.337 54.840 -0.320 0.000 0.857 90 L CB 2.224 43.979 42.059 -0.506 0.000 1.281 90 L HN -0.092 7.928 8.230 -0.349 0.000 0.489 91 I N 0.334 120.768 120.570 -0.226 0.000 2.406 91 I HA -0.149 4.117 4.170 0.159 0.000 0.293 91 I C -0.813 175.180 176.117 -0.207 0.000 1.101 91 I CA 0.682 61.971 61.300 -0.018 0.000 1.334 91 I CB -0.533 37.572 38.000 0.175 0.000 1.421 91 I HN -0.733 7.308 8.210 -0.281 0.000 0.513 92 S N 6.157 121.831 115.700 -0.044 0.000 2.693 92 S HA 0.188 4.497 4.470 -0.270 0.000 0.276 92 S C 0.512 175.201 174.600 0.149 0.000 1.192 92 S CA -0.788 57.374 58.200 -0.063 0.000 0.994 92 S CB 1.747 64.942 63.200 -0.008 0.000 1.012 92 S HN -0.188 8.311 8.310 0.072 -0.146 0.550 93 Q N 2.555 122.468 119.800 0.190 0.000 2.046 93 Q HA -0.354 4.192 4.340 0.343 0.000 0.200 93 Q C 2.087 178.196 176.000 0.182 0.000 0.975 93 Q CA 4.547 60.502 55.803 0.254 0.000 0.836 93 Q CB -0.483 28.392 28.738 0.229 0.000 0.896 93 Q HN 0.609 8.953 8.270 0.124 0.000 0.428 94 Q N -1.138 118.743 119.800 0.134 0.000 2.084 94 Q HA -0.226 4.179 4.340 0.109 0.000 0.202 94 Q C 2.561 178.639 176.000 0.129 0.000 0.978 94 Q CA 3.098 58.968 55.803 0.113 0.000 0.844 94 Q CB -0.932 27.856 28.738 0.084 0.000 0.898 94 Q HN 0.439 8.778 8.270 0.115 0.000 0.426 95 E N -0.419 119.864 120.200 0.137 0.000 2.077 95 E HA -0.302 4.126 4.350 0.130 0.000 0.193 95 E C 1.949 178.673 176.600 0.206 0.000 0.989 95 E CA 2.974 59.465 56.400 0.153 0.000 0.800 95 E CB -0.503 29.294 29.700 0.163 0.000 0.746 95 E HN 0.345 8.780 8.360 0.126 0.000 0.452 96 A N -1.681 121.283 122.820 0.239 0.000 1.930 96 A HA -0.276 4.259 4.320 0.357 0.000 0.217 96 A C 2.033 179.787 177.584 0.283 0.000 1.175 96 A CA 3.063 55.284 52.037 0.306 0.000 0.627 96 A CB -0.648 18.538 19.000 0.310 0.000 0.815 96 A HN -0.166 8.121 8.150 0.228 0.000 0.443 97 N N -2.112 116.710 118.700 0.203 0.000 2.188 97 N HA -0.311 4.510 4.740 0.134 0.000 0.184 97 N C 2.256 177.847 175.510 0.134 0.000 1.018 97 N CA 3.102 56.240 53.050 0.147 0.000 0.858 97 N CB 0.212 38.769 38.487 0.116 0.000 0.989 97 N HN -0.256 8.149 8.380 0.192 0.091 0.426 98 Q N 0.953 120.842 119.800 0.148 0.000 2.119 98 Q HA -0.211 4.179 4.340 0.083 0.000 0.201 98 Q C 1.944 178.042 176.000 0.164 0.000 0.972 98 Q CA 3.877 59.754 55.803 0.124 0.000 0.847 98 Q CB -0.276 28.530 28.738 0.113 0.000 0.903 98 Q HN -0.102 8.263 8.270 0.158 0.000 0.433 99 W N 0.667 121.974 121.300 0.012 0.000 2.381 99 W HA -0.169 4.473 4.660 -0.030 0.000 0.301 99 W C 1.973 178.496 176.519 0.006 0.000 1.205 99 W CA 3.458 60.801 57.345 -0.004 0.000 1.285 99 W CB -0.177 29.289 29.460 0.011 0.000 1.133 99 W HN -0.330 8.070 8.180 0.367 0.000 0.521 100 L N -3.290 117.948 121.223 0.025 0.000 2.141 100 L HA -0.464 3.676 4.340 -0.334 0.000 0.209 100 L C 2.519 179.311 176.870 -0.130 0.000 1.094 100 L CA 2.778 57.534 54.840 -0.139 0.000 0.763 100 L CB -0.492 41.569 42.059 0.002 0.000 0.908 100 L HN -0.264 8.093 8.230 0.212 0.000 0.437 101 S N -1.224 114.444 115.700 -0.053 0.000 2.338 101 S HA -0.245 4.199 4.470 -0.044 0.000 0.218 101 S C 0.023 174.576 174.600 -0.078 0.000 1.032 101 S CA 3.173 61.346 58.200 -0.046 0.000 0.999 101 S CB 0.588 63.785 63.200 -0.004 0.000 0.905 101 S HN -0.126 8.080 8.310 0.002 0.106 0.439 102 S N 0.000 115.651 115.700 -0.081 0.000 2.498 102 S HA 0.000 4.401 4.470 -0.115 0.000 0.327 102 S CA 0.000 58.145 58.200 -0.091 0.000 1.107 102 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 102 S HN 0.000 8.278 8.310 -0.053 0.000 0.517