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 2koq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AATQEEIVAG LAEIVNEIAG IPVEDVKLDK SFTDDLDVDS LSMVEVVVAA DATA SEQUENCE EERFDVKIPD DDVKNLKTVG DATKYILDHQ A 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 A HA 0.000 4.341 4.320 0.034 0.000 0.244 1 A C 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 A N -0.147 122.707 122.820 0.057 0.000 2.437 2 A HA 0.223 4.572 4.320 0.049 0.000 0.292 2 A C -1.058 176.561 177.584 0.060 0.000 1.173 2 A CA -0.835 51.240 52.037 0.064 0.000 0.785 2 A CB 2.332 21.391 19.000 0.098 0.000 1.351 2 A HN -0.022 8.165 8.150 0.061 0.000 0.431 3 T N 1.610 116.198 114.554 0.055 0.000 2.761 3 T HA 0.161 4.535 4.350 0.040 0.000 0.296 3 T C 0.888 175.628 174.700 0.066 0.000 0.934 3 T CA 0.479 62.608 62.100 0.048 0.000 1.091 3 T CB 0.591 69.479 68.868 0.034 0.000 0.896 3 T HN -0.055 8.500 8.240 0.052 -0.284 0.515 4 Q N 6.027 125.864 119.800 0.061 0.000 2.112 4 Q HA -0.495 3.900 4.340 0.092 0.000 0.206 4 Q C 1.861 177.908 176.000 0.077 0.000 0.987 4 Q CA 4.490 60.337 55.803 0.073 0.000 0.858 4 Q CB -0.675 28.094 28.738 0.053 0.000 0.905 4 Q HN 0.799 9.098 8.270 0.048 0.000 0.420 5 E N -2.492 117.741 120.200 0.055 0.000 2.208 5 E HA -0.277 4.102 4.350 0.047 0.000 0.193 5 E C 2.230 178.861 176.600 0.051 0.000 0.988 5 E CA 3.005 59.432 56.400 0.046 0.000 0.828 5 E CB -1.172 28.545 29.700 0.028 0.000 0.763 5 E HN 0.636 9.000 8.360 0.046 0.023 0.478 6 E N 0.758 120.989 120.200 0.052 0.000 2.112 6 E HA -0.210 4.147 4.350 0.012 0.000 0.190 6 E C 2.208 178.845 176.600 0.062 0.000 0.979 6 E CA 2.591 59.011 56.400 0.033 0.000 0.814 6 E CB -0.128 29.586 29.700 0.023 0.000 0.762 6 E HN -0.445 7.795 8.360 0.054 0.152 0.460 7 I N 0.756 121.422 120.570 0.160 0.000 2.113 7 I HA -0.482 4.013 4.170 0.542 0.000 0.238 7 I C 2.059 178.413 176.117 0.395 0.000 1.070 7 I CA 4.165 65.699 61.300 0.391 0.000 1.332 7 I CB -0.106 38.091 38.000 0.328 0.000 1.044 7 I HN 0.082 8.282 8.210 0.135 0.091 0.402 8 V N 0.124 120.171 119.914 0.222 0.000 2.324 8 V HA -0.452 3.788 4.120 0.200 0.000 0.250 8 V C 2.351 178.531 176.094 0.143 0.000 1.060 8 V CA 4.089 66.488 62.300 0.165 0.000 1.042 8 V CB -1.314 30.556 31.823 0.078 0.000 0.650 8 V HN 0.351 8.643 8.190 0.170 0.000 0.450 9 A N -0.898 121.977 122.820 0.090 0.000 1.969 9 A HA -0.211 4.136 4.320 0.045 0.000 0.218 9 A C 2.107 179.702 177.584 0.019 0.000 1.169 9 A CA 2.941 55.004 52.037 0.043 0.000 0.635 9 A CB -0.746 18.260 19.000 0.010 0.000 0.810 9 A HN 0.327 8.336 8.150 0.084 0.191 0.445 10 G N -1.293 107.490 108.800 -0.028 0.000 2.408 10 G HA2 -0.260 3.741 3.960 -0.264 0.000 0.217 10 G HA3 -0.260 3.245 3.960 -0.758 0.000 0.217 10 G C 1.410 176.355 174.900 0.075 0.000 1.150 10 G CA 1.614 46.565 45.100 -0.249 0.000 0.776 10 G HN -0.141 7.940 8.290 0.018 0.220 0.542 11 L N 1.803 123.271 121.223 0.409 0.000 2.005 11 L HA -0.418 4.222 4.340 0.500 0.000 0.207 11 L C 1.976 179.016 176.870 0.284 0.000 1.072 11 L CA 2.948 58.061 54.840 0.456 0.000 0.744 11 L CB -0.475 41.902 42.059 0.530 0.000 0.895 11 L HN -0.185 8.231 8.230 0.448 0.083 0.433 12 A N -0.783 122.152 122.820 0.191 0.000 1.892 12 A HA -0.417 3.979 4.320 0.127 0.000 0.218 12 A C 1.709 179.345 177.584 0.087 0.000 1.188 12 A CA 3.377 55.484 52.037 0.117 0.000 0.631 12 A CB -0.766 18.273 19.000 0.066 0.000 0.822 12 A HN 0.453 8.604 8.150 0.184 0.109 0.447 13 E N -2.963 117.272 120.200 0.059 0.000 2.204 13 E HA -0.276 4.090 4.350 0.027 0.000 0.194 13 E C 2.294 178.918 176.600 0.040 0.000 0.989 13 E CA 2.403 58.821 56.400 0.030 0.000 0.824 13 E CB -0.352 29.344 29.700 -0.006 0.000 0.756 13 E HN -0.063 8.329 8.360 0.054 0.000 0.477 14 I N -0.486 120.124 120.570 0.068 0.000 2.494 14 I HA -0.239 3.955 4.170 0.041 0.000 0.250 14 I C 1.481 177.640 176.117 0.071 0.000 1.112 14 I CA 3.143 64.482 61.300 0.065 0.000 1.438 14 I CB 0.402 38.454 38.000 0.087 0.000 1.111 14 I HN -0.716 7.414 8.210 0.094 0.136 0.431 15 V N 1.337 121.319 119.914 0.114 0.000 2.343 15 V HA -0.621 3.563 4.120 0.107 0.000 0.247 15 V C 1.293 177.435 176.094 0.081 0.000 1.051 15 V CA 5.452 67.828 62.300 0.126 0.000 1.036 15 V CB -0.367 31.587 31.823 0.220 0.000 0.654 15 V HN 0.379 8.657 8.190 0.148 0.000 0.451 16 N N -1.101 117.638 118.700 0.065 0.000 2.223 16 N HA -0.371 4.601 4.740 0.042 -0.207 0.185 16 N C 2.014 177.543 175.510 0.032 0.000 1.016 16 N CA 3.323 56.398 53.050 0.042 0.000 0.863 16 N CB 0.251 38.758 38.487 0.032 0.000 0.983 16 N HN 0.154 8.578 8.380 0.073 0.000 0.429 17 E N -0.261 119.957 120.200 0.031 0.000 2.014 17 E HA -0.169 4.191 4.350 0.017 0.000 0.190 17 E C 1.529 178.141 176.600 0.020 0.000 0.980 17 E CA 2.191 58.604 56.400 0.022 0.000 0.807 17 E CB 0.217 29.928 29.700 0.018 0.000 0.770 17 E HN -0.777 7.476 8.360 0.038 0.130 0.451 18 I N -2.185 118.399 120.570 0.023 0.000 2.235 18 I HA -0.363 3.813 4.170 0.010 0.000 0.241 18 I C 1.167 177.296 176.117 0.020 0.000 1.085 18 I CA 2.566 63.875 61.300 0.016 0.000 1.378 18 I CB 0.482 38.487 38.000 0.008 0.000 1.076 18 I HN 0.073 8.300 8.210 0.029 0.000 0.415 19 A N -2.719 120.121 122.820 0.034 0.000 1.897 19 A HA -0.138 4.201 4.320 0.031 0.000 0.215 19 A C 0.808 178.412 177.584 0.034 0.000 1.181 19 A CA 1.212 53.273 52.037 0.040 0.000 0.620 19 A CB 0.759 19.802 19.000 0.071 0.000 0.821 19 A HN -0.495 7.680 8.150 0.043 0.000 0.443 20 G N -3.719 105.102 108.800 0.035 0.000 2.140 20 G HA2 -0.308 3.872 3.960 0.024 0.000 0.211 20 G HA3 -0.308 3.665 3.960 0.022 0.000 0.211 20 G C -1.060 173.857 174.900 0.028 0.000 1.013 20 G CA -0.053 45.063 45.100 0.027 0.000 0.705 20 G HN -0.037 8.277 8.290 0.040 0.000 0.508 21 I N 0.789 121.382 120.570 0.038 0.000 2.404 21 I HA 0.454 4.639 4.170 0.025 0.000 0.293 21 I C -1.940 174.196 176.117 0.031 0.000 0.992 21 I CA -4.606 56.715 61.300 0.034 0.000 1.149 21 I CB 0.745 38.771 38.000 0.044 0.000 1.315 21 I HN -0.649 7.590 8.210 0.048 0.000 0.446 22 P HA -0.174 4.255 4.420 0.015 0.000 0.260 22 P C 0.378 177.689 177.300 0.019 0.000 1.147 22 P CA 0.359 63.468 63.100 0.015 0.000 0.758 22 P CB 0.004 31.709 31.700 0.008 0.000 0.744 23 V N 3.215 123.141 119.914 0.020 0.000 2.392 23 V HA -0.387 3.901 4.120 0.036 -0.146 0.249 23 V C 1.491 177.594 176.094 0.014 0.000 1.059 23 V CA 3.613 65.927 62.300 0.023 0.000 1.051 23 V CB -0.048 31.785 31.823 0.017 0.000 0.658 23 V HN 0.349 8.549 8.190 0.017 0.000 0.455 24 E N -4.145 116.059 120.200 0.007 0.000 2.358 24 E HA -0.239 4.112 4.350 0.002 0.000 0.195 24 E C -0.478 176.118 176.600 -0.005 0.000 1.010 24 E CA 1.587 57.988 56.400 0.001 0.000 0.856 24 E CB -1.060 28.640 29.700 0.001 0.000 0.795 24 E HN 0.036 8.365 8.360 0.008 0.036 0.504 25 D N -2.721 117.675 120.400 -0.007 0.000 2.339 25 D HA 0.029 4.659 4.640 -0.018 0.000 0.217 25 D C 0.172 176.451 176.300 -0.035 0.000 1.050 25 D CA -0.144 53.846 54.000 -0.017 0.000 0.856 25 D CB 1.016 41.808 40.800 -0.013 0.000 0.922 25 D HN -0.549 7.646 8.370 -0.001 0.175 0.518 26 V N 2.077 121.971 119.914 -0.032 0.000 2.229 26 V HA -0.216 3.838 4.120 -0.111 0.000 0.245 26 V C -0.557 175.500 176.094 -0.061 0.000 1.243 26 V CA 0.444 62.706 62.300 -0.063 0.000 1.176 26 V CB -1.121 30.689 31.823 -0.022 0.000 1.323 26 V HN -0.769 7.231 8.190 -0.013 0.182 0.499 27 K N 4.629 124.983 120.400 -0.076 0.000 2.976 27 K HA -0.020 4.278 4.320 -0.038 0.000 0.335 27 K C -0.508 176.046 176.600 -0.077 0.000 0.990 27 K CA -0.775 55.476 56.287 -0.059 0.000 1.231 27 K CB 0.566 33.034 32.500 -0.053 0.000 1.331 27 K HN -0.098 8.053 8.250 -0.088 0.046 0.556 28 L N -2.639 118.545 121.223 -0.064 0.000 2.840 28 L HA 0.240 4.531 4.340 -0.082 0.000 0.249 28 L C 0.484 177.312 176.870 -0.071 0.000 1.119 28 L CA 1.134 55.936 54.840 -0.063 0.000 0.930 28 L CB 0.895 42.938 42.059 -0.028 0.000 1.295 28 L HN -0.116 8.083 8.230 -0.051 0.000 0.534 29 D N -2.700 117.661 120.400 -0.066 0.000 2.348 29 D HA -0.132 4.479 4.640 -0.047 0.000 0.211 29 D C -0.349 175.901 176.300 -0.083 0.000 0.998 29 D CA 0.452 54.417 54.000 -0.058 0.000 0.873 29 D CB 0.007 40.783 40.800 -0.040 0.000 0.925 29 D HN 0.037 8.371 8.370 -0.060 0.000 0.524 30 K N -0.327 119.998 120.400 -0.125 0.000 2.363 30 K HA -0.054 4.201 4.320 -0.107 0.000 0.289 30 K C -0.651 175.818 176.600 -0.218 0.000 1.063 30 K CA -0.624 55.566 56.287 -0.161 0.000 0.967 30 K CB -0.908 31.475 32.500 -0.196 0.000 0.987 30 K HN -0.129 7.957 8.250 -0.129 0.086 0.473 31 S N 5.634 121.261 115.700 -0.123 0.000 2.405 31 S HA 0.280 4.826 4.470 -0.084 -0.126 0.291 31 S C 1.063 175.642 174.600 -0.036 0.000 1.137 31 S CA -0.672 57.485 58.200 -0.071 0.000 1.061 31 S CB 0.086 63.281 63.200 -0.009 0.000 1.001 31 S HN 0.185 8.448 8.310 -0.079 0.000 0.507 32 F N 6.444 126.390 119.950 -0.008 0.000 2.224 32 F HA -0.521 4.005 4.527 -0.002 0.000 0.299 32 F C 1.137 176.932 175.800 -0.008 0.000 1.212 32 F CA 4.038 62.033 58.000 -0.007 0.000 1.271 32 F CB -0.561 38.430 39.000 -0.015 0.000 0.912 32 F HN -0.254 7.897 8.300 -0.250 0.000 0.562 33 T N -4.387 110.305 114.554 0.230 0.000 3.667 33 T HA -0.104 4.389 4.350 0.096 -0.085 0.240 33 T C -1.204 173.536 174.700 0.067 0.000 0.919 33 T CA 1.353 63.518 62.100 0.108 0.000 0.928 33 T CB -1.674 67.234 68.868 0.067 0.000 1.151 33 T HN -0.081 8.325 8.240 0.276 0.000 0.644 34 D N 0.810 121.245 120.400 0.058 0.000 2.630 34 D HA 0.002 4.658 4.640 0.026 0.000 0.137 34 D C -0.403 175.906 176.300 0.015 0.000 1.483 34 D CA 1.574 55.592 54.000 0.030 0.000 1.490 34 D CB 1.229 42.044 40.800 0.025 0.000 1.894 34 D HN -0.374 7.926 8.370 0.069 0.111 0.269 35 D N -0.078 120.323 120.400 0.002 0.000 2.162 35 D HA -0.033 4.604 4.640 -0.006 0.000 0.205 35 D C 1.972 178.267 176.300 -0.009 0.000 0.964 35 D CA 2.267 56.260 54.000 -0.011 0.000 0.847 35 D CB 1.097 41.879 40.800 -0.030 0.000 0.988 35 D HN -0.070 8.198 8.370 -0.001 0.101 0.480 36 L N -3.070 118.147 121.223 -0.010 0.000 2.044 36 L HA -0.168 4.168 4.340 -0.007 0.000 0.205 36 L C 0.330 177.215 176.870 0.025 0.000 1.075 36 L CA 1.823 56.665 54.840 0.003 0.000 0.747 36 L CB 1.086 43.150 42.059 0.008 0.000 0.903 36 L HN -0.430 7.790 8.230 -0.017 0.000 0.435 37 D N -2.839 117.585 120.400 0.040 0.000 4.248 37 D HA -0.260 4.407 4.640 0.044 0.000 0.248 37 D C -0.840 175.488 176.300 0.047 0.000 1.056 37 D CA 0.888 54.912 54.000 0.039 0.000 1.191 37 D CB -0.491 40.323 40.800 0.023 0.000 0.870 37 D HN -0.359 8.040 8.370 0.049 0.000 0.410 38 V N 3.828 123.780 119.914 0.063 0.000 2.504 38 V HA -0.126 4.029 4.120 0.058 0.000 0.215 38 V C 0.118 176.231 176.094 0.032 0.000 1.123 38 V CA 0.976 63.311 62.300 0.059 0.000 1.143 38 V CB 0.547 32.419 31.823 0.081 0.000 0.743 38 V HN -0.145 8.089 8.190 0.073 0.000 0.494 39 D N -5.731 114.683 120.400 0.023 0.000 2.993 39 D HA -0.017 4.629 4.640 0.010 0.000 0.284 39 D C -1.095 175.204 176.300 -0.001 0.000 1.172 39 D CA -0.074 53.932 54.000 0.009 0.000 0.729 39 D CB 1.226 42.028 40.800 0.004 0.000 1.270 39 D HN -0.641 7.745 8.370 0.026 0.000 0.436 40 S N 0.097 115.794 115.700 -0.007 0.000 2.421 40 S HA 0.156 4.616 4.470 -0.017 0.000 0.224 40 S C 1.686 176.271 174.600 -0.025 0.000 1.035 40 S CA 1.752 59.943 58.200 -0.015 0.000 0.953 40 S CB 0.350 63.543 63.200 -0.012 0.000 0.810 40 S HN 0.185 8.493 8.310 -0.004 0.000 0.497 41 L N -1.037 120.173 121.223 -0.020 0.000 2.249 41 L HA 0.027 4.350 4.340 -0.028 0.000 0.207 41 L C 1.751 178.605 176.870 -0.027 0.000 1.090 41 L CA 2.074 56.900 54.840 -0.023 0.000 0.802 41 L CB 0.141 42.190 42.059 -0.017 0.000 0.947 41 L HN 0.354 8.972 8.230 -0.014 -0.396 0.453 42 S N -1.082 114.605 115.700 -0.022 0.000 2.453 42 S HA -0.128 4.623 4.470 -0.021 -0.293 0.231 42 S C 1.669 176.244 174.600 -0.043 0.000 1.005 42 S CA 2.591 60.778 58.200 -0.023 0.000 0.949 42 S CB 0.184 63.379 63.200 -0.008 0.000 0.774 42 S HN -0.668 7.843 8.310 -0.016 -0.211 0.510 43 M N 2.147 121.714 119.600 -0.055 0.000 2.108 43 M HA -0.230 4.176 4.480 -0.123 0.000 0.261 43 M C 0.841 177.065 176.300 -0.126 0.000 1.066 43 M CA 2.794 58.033 55.300 -0.102 0.000 1.107 43 M CB -0.479 32.065 32.600 -0.094 0.000 1.356 43 M HN -0.669 7.462 8.290 -0.041 0.135 0.406 44 V N -3.520 116.339 119.914 -0.092 0.000 2.759 44 V HA -0.424 3.628 4.120 -0.113 0.000 0.256 44 V C 1.679 177.727 176.094 -0.077 0.000 1.080 44 V CA 4.239 66.486 62.300 -0.089 0.000 1.101 44 V CB -0.708 31.076 31.823 -0.065 0.000 0.698 44 V HN -0.406 7.741 8.190 -0.071 0.000 0.477 45 E N 0.001 120.164 120.200 -0.062 0.000 2.107 45 E HA -0.240 4.087 4.350 -0.037 0.000 0.191 45 E C 2.436 179.006 176.600 -0.049 0.000 0.982 45 E CA 2.991 59.364 56.400 -0.044 0.000 0.809 45 E CB -0.390 29.293 29.700 -0.029 0.000 0.756 45 E HN -0.552 7.622 8.360 -0.060 0.150 0.459 46 V N 0.262 120.129 119.914 -0.079 0.000 2.295 46 V HA -0.513 3.584 4.120 -0.037 0.000 0.246 46 V C 1.837 177.866 176.094 -0.107 0.000 1.049 46 V CA 3.985 66.229 62.300 -0.094 0.000 1.024 46 V CB -0.231 31.479 31.823 -0.189 0.000 0.648 46 V HN -0.833 7.206 8.190 -0.091 0.096 0.447 47 V N -0.185 119.634 119.914 -0.159 0.000 2.233 47 V HA -0.527 3.468 4.120 -0.208 0.000 0.247 47 V C 1.621 177.662 176.094 -0.088 0.000 1.050 47 V CA 4.891 67.093 62.300 -0.163 0.000 1.010 47 V CB -0.683 31.032 31.823 -0.180 0.000 0.637 47 V HN -0.429 7.657 8.190 -0.174 0.000 0.444 48 V N -0.739 119.136 119.914 -0.064 0.000 2.332 48 V HA -0.426 3.994 4.120 -0.034 -0.320 0.248 48 V C 1.736 177.830 176.094 -0.001 0.000 1.055 48 V CA 3.337 65.618 62.300 -0.032 0.000 1.038 48 V CB -0.177 31.628 31.823 -0.029 0.000 0.651 48 V HN -0.098 8.047 8.190 -0.075 0.000 0.450 49 A N -2.079 120.745 122.820 0.007 0.000 1.929 49 A HA -0.242 4.096 4.320 0.031 0.000 0.216 49 A C 1.575 179.216 177.584 0.096 0.000 1.176 49 A CA 2.803 54.862 52.037 0.037 0.000 0.628 49 A CB -0.762 18.256 19.000 0.030 0.000 0.816 49 A HN -0.122 8.009 8.150 -0.012 0.011 0.444 50 A N -1.025 121.869 122.820 0.123 0.000 1.972 50 A HA -0.407 4.233 4.320 0.534 0.000 0.219 50 A C 1.910 179.667 177.584 0.289 0.000 1.169 50 A CA 2.931 55.148 52.037 0.301 0.000 0.635 50 A CB -0.883 18.163 19.000 0.075 0.000 0.810 50 A HN 0.188 8.254 8.150 0.051 0.114 0.446 51 E N -2.006 118.263 120.200 0.115 0.000 2.085 51 E HA -0.428 4.062 4.350 0.093 -0.084 0.194 51 E C 2.212 178.886 176.600 0.123 0.000 0.994 51 E CA 3.293 59.751 56.400 0.095 0.000 0.801 51 E CB -0.264 29.461 29.700 0.041 0.000 0.743 51 E HN -0.310 8.067 8.360 0.059 0.018 0.453 52 E N -1.083 119.179 120.200 0.103 0.000 2.122 52 E HA -0.178 4.214 4.350 0.069 0.000 0.190 52 E C 1.761 178.407 176.600 0.076 0.000 0.977 52 E CA 2.005 58.451 56.400 0.076 0.000 0.820 52 E CB 0.052 29.778 29.700 0.044 0.000 0.770 52 E HN -0.646 7.763 8.360 0.091 0.006 0.462 53 R N -1.162 119.397 120.500 0.099 0.000 2.092 53 R HA -0.160 4.141 4.340 -0.065 0.000 0.231 53 R C 1.902 178.125 176.300 -0.128 0.000 1.119 53 R CA 1.969 58.050 56.100 -0.033 0.000 0.970 53 R CB 0.130 30.391 30.300 -0.064 0.000 0.864 53 R HN -0.158 8.116 8.270 0.152 0.087 0.440 54 F N -4.876 115.091 119.950 0.029 0.000 2.731 54 F HA 0.073 4.623 4.527 0.038 0.000 0.298 54 F C -1.334 174.490 175.800 0.040 0.000 1.106 54 F CA 0.729 58.753 58.000 0.040 0.000 1.329 54 F CB 0.733 39.765 39.000 0.054 0.000 1.100 54 F HN -0.153 8.410 8.300 0.464 0.016 0.592 55 D N -1.651 118.867 120.400 0.197 0.000 3.133 55 D HA -0.277 4.518 4.640 0.106 -0.091 0.239 55 D C -1.834 174.549 176.300 0.139 0.000 1.136 55 D CA 1.310 55.386 54.000 0.128 0.000 0.898 55 D CB -1.347 39.504 40.800 0.084 0.000 0.959 55 D HN -0.530 7.777 8.370 0.187 0.175 0.415 56 V N -2.849 117.151 119.914 0.142 0.000 3.258 56 V HA 0.244 4.432 4.120 0.114 0.000 0.298 56 V C -2.642 173.516 176.094 0.108 0.000 1.489 56 V CA -2.581 59.797 62.300 0.130 0.000 1.062 56 V CB 3.915 35.831 31.823 0.155 0.000 1.116 56 V HN -0.005 8.269 8.190 0.141 0.000 0.464 57 K N 2.206 122.675 120.400 0.115 0.000 2.575 57 K HA 0.177 4.532 4.320 0.058 0.000 0.236 57 K C -1.606 175.051 176.600 0.094 0.000 0.976 57 K CA -1.171 55.167 56.287 0.085 0.000 0.985 57 K CB -0.580 31.966 32.500 0.077 0.000 1.198 57 K HN 0.256 8.593 8.250 0.144 0.000 0.464 58 I N 5.138 125.712 120.570 0.007 0.000 2.371 58 I HA 0.311 4.413 4.170 -0.114 0.000 0.282 58 I C -1.940 174.085 176.117 -0.153 0.000 1.031 58 I CA -3.224 57.993 61.300 -0.138 0.000 1.180 58 I CB 0.341 38.156 38.000 -0.308 0.000 1.336 58 I HN 0.105 8.311 8.210 -0.007 0.000 0.467 59 P HA 0.234 4.607 4.420 -0.077 0.000 0.279 59 P C 0.181 177.395 177.300 -0.144 0.000 1.239 59 P CA -0.905 62.135 63.100 -0.100 0.000 0.789 59 P CB 1.210 32.878 31.700 -0.053 0.000 0.933 60 D N 1.580 121.911 120.400 -0.115 0.000 2.228 60 D HA -0.463 4.088 4.640 -0.149 0.000 0.203 60 D C 1.592 177.829 176.300 -0.105 0.000 0.988 60 D CA 3.447 57.376 54.000 -0.117 0.000 0.864 60 D CB 0.006 40.754 40.800 -0.087 0.000 0.928 60 D HN 0.472 8.788 8.370 -0.091 0.000 0.469 61 D N -2.818 117.533 120.400 -0.083 0.000 2.103 61 D HA -0.283 4.325 4.640 -0.053 0.000 0.190 61 D C 1.833 178.087 176.300 -0.077 0.000 0.997 61 D CA 3.107 57.069 54.000 -0.063 0.000 0.833 61 D CB -0.016 40.759 40.800 -0.041 0.000 0.961 61 D HN 0.069 8.365 8.370 -0.075 0.029 0.447 62 D N -1.920 118.417 120.400 -0.105 0.000 2.305 62 D HA -0.014 4.582 4.640 -0.073 0.000 0.206 62 D C 2.137 178.317 176.300 -0.200 0.000 0.974 62 D CA 1.895 55.823 54.000 -0.120 0.000 0.871 62 D CB 0.741 41.487 40.800 -0.089 0.000 0.947 62 D HN -0.643 7.659 8.370 -0.113 0.000 0.516 63 V N 1.455 121.213 119.914 -0.259 0.000 2.688 63 V HA -0.443 3.429 4.120 -0.413 0.000 0.256 63 V C 1.028 177.009 176.094 -0.188 0.000 1.084 63 V CA 2.875 64.996 62.300 -0.299 0.000 1.103 63 V CB 0.095 31.741 31.823 -0.296 0.000 0.688 63 V HN -0.055 7.963 8.190 -0.233 0.032 0.480 64 K N -0.750 119.571 120.400 -0.131 0.000 2.442 64 K HA -0.218 4.052 4.320 -0.083 0.000 0.198 64 K C 0.986 177.552 176.600 -0.056 0.000 1.042 64 K CA 2.356 58.594 56.287 -0.082 0.000 0.958 64 K CB -0.584 31.878 32.500 -0.062 0.000 0.766 64 K HN -0.508 7.612 8.250 -0.131 0.051 0.474 65 N N -2.588 116.073 118.700 -0.065 0.000 2.299 65 N HA -0.005 4.725 4.740 -0.017 0.000 0.187 65 N C 0.682 176.180 175.510 -0.020 0.000 1.099 65 N CA 1.134 54.166 53.050 -0.031 0.000 0.867 65 N CB 1.002 39.478 38.487 -0.018 0.000 0.974 65 N HN -0.215 7.921 8.380 -0.099 0.185 0.477 66 L N -2.675 118.520 121.223 -0.046 0.000 2.049 66 L HA -0.064 4.280 4.340 0.008 0.000 0.203 66 L C 1.308 178.210 176.870 0.053 0.000 1.074 66 L CA 2.703 57.538 54.840 -0.008 0.000 0.749 66 L CB 0.588 42.614 42.059 -0.055 0.000 0.907 66 L HN -0.046 7.949 8.230 -0.087 0.183 0.439 67 K N -10.042 110.401 120.400 0.072 0.000 3.528 67 K HA -0.414 3.981 4.320 0.125 0.000 0.287 67 K C -0.792 175.907 176.600 0.165 0.000 0.947 67 K CA 2.119 58.470 56.287 0.107 0.000 1.184 67 K CB -2.281 30.249 32.500 0.051 0.000 1.474 67 K HN 0.190 8.460 8.250 0.033 0.000 0.435 68 T N -6.335 108.301 114.554 0.138 0.000 2.888 68 T HA 0.444 4.858 4.350 -0.068 -0.105 0.288 68 T C 1.228 175.910 174.700 -0.030 0.000 1.063 68 T CA -2.532 59.571 62.100 0.005 0.000 1.010 68 T CB 3.936 72.779 68.868 -0.042 0.000 1.214 68 T HN -0.490 7.690 8.240 0.123 0.133 0.533 69 V N -2.507 117.176 119.914 -0.384 0.000 2.358 69 V HA -0.191 3.785 4.120 -0.240 0.000 0.246 69 V C 1.490 177.558 176.094 -0.045 0.000 1.047 69 V CA 3.631 65.731 62.300 -0.333 0.000 1.035 69 V CB -0.680 30.869 31.823 -0.456 0.000 0.658 69 V HN 0.640 8.553 8.190 -0.461 0.000 0.452 70 G N -0.513 108.257 108.800 -0.050 0.000 2.402 70 G HA2 -0.337 3.628 3.960 0.008 0.000 0.216 70 G HA3 -0.337 3.697 3.960 -0.010 -0.080 0.216 70 G C 0.708 175.628 174.900 0.033 0.000 1.162 70 G CA 2.127 47.226 45.100 -0.001 0.000 0.777 70 G HN -0.301 7.933 8.290 -0.094 0.000 0.539 71 D N 1.822 122.246 120.400 0.040 0.000 2.234 71 D HA -0.115 4.560 4.640 0.058 0.000 0.205 71 D C 1.887 178.236 176.300 0.081 0.000 0.962 71 D CA 3.179 57.215 54.000 0.060 0.000 0.855 71 D CB 0.097 40.928 40.800 0.052 0.000 0.951 71 D HN -0.040 8.345 8.370 0.025 0.000 0.500 72 A N 0.827 123.709 122.820 0.104 0.000 1.858 72 A HA -0.244 4.084 4.320 0.014 0.000 0.216 72 A C 1.960 179.575 177.584 0.052 0.000 1.190 72 A CA 3.344 55.429 52.037 0.081 0.000 0.617 72 A CB -0.721 18.407 19.000 0.215 0.000 0.827 72 A HN -0.080 8.071 8.150 0.128 0.076 0.443 73 T N 0.493 115.089 114.554 0.071 0.000 2.653 73 T HA -0.502 3.886 4.350 0.064 0.000 0.268 73 T C 1.897 176.646 174.700 0.083 0.000 1.035 73 T CA 4.822 66.966 62.100 0.074 0.000 1.154 73 T CB -0.522 68.396 68.868 0.084 0.000 0.862 73 T HN -0.094 8.200 8.240 0.092 0.000 0.441 74 K N 0.620 121.071 120.400 0.086 0.000 2.113 74 K HA -0.422 3.941 4.320 0.071 0.000 0.208 74 K C 1.901 178.575 176.600 0.124 0.000 1.047 74 K CA 3.500 59.840 56.287 0.090 0.000 0.928 74 K CB -0.309 32.240 32.500 0.082 0.000 0.716 74 K HN -0.130 8.089 8.250 0.077 0.077 0.446 75 Y N -0.415 119.882 120.300 -0.005 0.000 2.153 75 Y HA -0.287 4.293 4.550 0.051 0.000 0.289 75 Y C 2.041 177.945 175.900 0.007 0.000 1.127 75 Y CA 3.590 61.665 58.100 -0.041 0.000 1.131 75 Y CB 0.481 38.824 38.460 -0.195 0.000 0.995 75 Y HN -0.682 7.587 8.280 0.199 0.130 0.505 76 I N -1.144 119.525 120.570 0.166 0.000 2.142 76 I HA -0.631 3.612 4.170 0.121 0.000 0.240 76 I C 1.926 178.100 176.117 0.094 0.000 1.078 76 I CA 4.231 65.585 61.300 0.090 0.000 1.343 76 I CB 0.018 37.977 38.000 -0.069 0.000 1.046 76 I HN -0.179 8.128 8.210 0.162 0.000 0.405 77 L N -2.053 119.223 121.223 0.088 0.000 2.081 77 L HA -0.455 3.937 4.340 0.087 0.000 0.212 77 L C 1.197 178.094 176.870 0.045 0.000 1.080 77 L CA 3.282 58.167 54.840 0.075 0.000 0.754 77 L CB -0.281 41.819 42.059 0.067 0.000 0.893 77 L HN 0.493 8.652 8.230 0.088 0.124 0.433 78 D N -4.093 116.331 120.400 0.039 0.000 2.240 78 D HA -0.103 4.518 4.640 -0.031 0.000 0.206 78 D C 1.635 177.876 176.300 -0.098 0.000 0.963 78 D CA 2.027 56.014 54.000 -0.021 0.000 0.863 78 D CB 0.542 41.333 40.800 -0.015 0.000 0.973 78 D HN -0.749 7.541 8.370 0.065 0.120 0.501 79 H N -1.885 117.074 119.070 -0.186 0.000 2.526 79 H HA 0.139 4.575 4.556 -0.200 0.000 0.274 79 H C -0.020 175.259 175.328 -0.081 0.000 0.999 79 H CA 0.349 56.268 56.048 -0.215 0.000 1.157 79 H CB 0.594 30.073 29.762 -0.472 0.000 1.407 79 H HN -0.238 7.906 8.280 0.091 0.192 0.568 80 Q N -1.601 118.233 119.800 0.058 0.000 2.368 80 Q HA -0.309 4.092 4.340 0.102 0.000 0.331 80 Q C -0.241 175.785 176.000 0.043 0.000 1.086 80 Q CA 1.136 56.979 55.803 0.067 0.000 1.031 80 Q CB -0.275 28.496 28.738 0.054 0.000 1.125 80 Q HN -0.652 7.576 8.270 0.048 0.070 0.389 81 A N 0.000 122.855 122.820 0.059 0.000 0.000 81 A HA 0.000 4.337 4.320 0.028 0.000 0.000 81 A CA 0.000 52.062 52.037 0.042 0.000 0.000 81 A CB 0.000 19.033 19.000 0.055 0.000 0.000 81 A HN 0.000 8.199 8.150 0.081 0.000 0.000