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 2kbq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDRKVAREFR HKVDFLIEND AEKDYLYDVL RMYHQTMDVA VLVGDLKLVI DATA SEQUENCE NEPSRLPLFD AIRPLIPLKH QVEYDQLTPR 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 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 D N 2.150 122.547 120.400 -0.004 0.000 2.380 2 D HA 0.214 4.850 4.640 -0.007 0.000 0.254 2 D C -0.596 175.700 176.300 -0.006 0.000 1.288 2 D CA -0.526 53.471 54.000 -0.005 0.000 1.008 2 D CB 1.302 42.102 40.800 -0.000 0.000 1.099 2 D HN 0.628 8.996 8.370 -0.003 0.000 0.537 3 R N -1.572 118.923 120.500 -0.007 0.000 2.254 3 R HA -0.018 4.317 4.340 -0.009 0.000 0.193 3 R C 0.779 177.080 176.300 0.002 0.000 0.929 3 R CA 0.451 56.546 56.100 -0.008 0.000 1.038 3 R CB 0.592 30.880 30.300 -0.021 0.000 1.009 3 R HN 0.047 8.313 8.270 -0.007 0.000 0.512 4 K N -4.013 116.392 120.400 0.008 0.000 7.487 4 K HA -0.375 3.955 4.320 0.016 0.000 0.481 4 K C 0.358 176.977 176.600 0.032 0.000 0.360 4 K CA 2.636 58.933 56.287 0.016 0.000 1.960 4 K CB -1.485 31.021 32.500 0.010 0.000 0.652 4 K HN -0.081 8.173 8.250 0.006 0.000 0.846 5 V N 0.424 120.359 119.914 0.036 0.000 2.568 5 V HA -0.306 3.856 4.120 0.070 0.000 0.253 5 V C 1.435 177.596 176.094 0.112 0.000 1.072 5 V CA 2.780 65.122 62.300 0.069 0.000 1.084 5 V CB -0.969 30.894 31.823 0.067 0.000 0.676 5 V HN -0.102 8.021 8.190 0.023 0.082 0.469 6 A N -0.673 122.182 122.820 0.058 0.000 1.892 6 A HA -0.408 3.907 4.320 -0.008 0.000 0.218 6 A C 1.952 179.618 177.584 0.136 0.000 1.188 6 A CA 3.536 55.600 52.037 0.044 0.000 0.631 6 A CB -0.743 18.249 19.000 -0.013 0.000 0.822 6 A HN 0.390 8.519 8.150 0.027 0.037 0.447 7 R N -1.413 119.156 120.500 0.116 0.000 2.070 7 R HA -0.363 4.077 4.340 0.165 0.000 0.233 7 R C 2.222 178.647 176.300 0.207 0.000 1.137 7 R CA 3.495 59.686 56.100 0.151 0.000 0.945 7 R CB -0.174 30.186 30.300 0.100 0.000 0.845 7 R HN -0.466 7.851 8.270 0.079 0.000 0.430 8 E N -0.905 119.381 120.200 0.144 0.000 2.160 8 E HA -0.370 4.030 4.350 0.084 0.000 0.195 8 E C 2.169 178.874 176.600 0.174 0.000 0.991 8 E CA 3.090 59.561 56.400 0.118 0.000 0.810 8 E CB -0.223 29.511 29.700 0.056 0.000 0.742 8 E HN -0.625 7.799 8.360 0.106 0.000 0.466 9 F N 1.583 121.568 119.950 0.058 0.000 2.102 9 F HA -0.453 4.098 4.527 0.041 0.000 0.298 9 F C 1.279 177.129 175.800 0.082 0.000 1.105 9 F CA 3.722 61.751 58.000 0.049 0.000 1.239 9 F CB 0.105 39.112 39.000 0.012 0.000 0.991 9 F HN 0.475 8.751 8.300 0.315 0.214 0.474 10 R N -0.264 120.493 120.500 0.428 0.000 2.081 10 R HA -0.471 4.112 4.340 0.406 0.000 0.235 10 R C 2.531 178.903 176.300 0.120 0.000 1.131 10 R CA 3.516 59.794 56.100 0.297 0.000 0.960 10 R CB -0.333 30.098 30.300 0.218 0.000 0.856 10 R HN -0.506 8.016 8.270 0.420 0.000 0.436 11 H N -0.972 118.140 119.070 0.071 0.000 2.326 11 H HA -0.192 4.383 4.556 0.033 0.000 0.301 11 H C 2.329 177.660 175.328 0.005 0.000 1.081 11 H CA 3.867 59.923 56.048 0.014 0.000 1.334 11 H CB 0.264 29.999 29.762 -0.044 0.000 1.385 11 H HN -0.479 7.984 8.280 0.305 0.000 0.504 12 K N -0.064 120.391 120.400 0.091 0.000 1.991 12 K HA -0.344 4.021 4.320 0.076 0.000 0.212 12 K C 2.286 178.886 176.600 0.001 0.000 1.049 12 K CA 3.763 60.062 56.287 0.020 0.000 0.932 12 K CB 0.152 32.602 32.500 -0.084 0.000 0.717 12 K HN 0.144 8.344 8.250 0.103 0.111 0.441 13 V N -0.709 119.123 119.914 -0.136 0.000 2.282 13 V HA -0.590 3.450 4.120 -0.134 0.000 0.249 13 V C 2.135 178.244 176.094 0.025 0.000 1.057 13 V CA 4.327 66.562 62.300 -0.108 0.000 1.032 13 V CB -0.450 31.294 31.823 -0.131 0.000 0.645 13 V HN 0.123 8.164 8.190 -0.248 0.000 0.447 14 D N -0.560 119.878 120.400 0.063 0.000 2.117 14 D HA -0.272 4.398 4.640 0.051 0.000 0.197 14 D C 2.153 178.544 176.300 0.150 0.000 0.987 14 D CA 3.589 57.638 54.000 0.081 0.000 0.829 14 D CB -0.521 40.307 40.800 0.046 0.000 0.961 14 D HN -0.451 7.951 8.370 0.054 0.000 0.460 15 F N -1.045 118.899 119.950 -0.010 0.000 2.084 15 F HA -0.254 4.276 4.527 0.005 0.000 0.296 15 F C 1.765 177.561 175.800 -0.006 0.000 1.111 15 F CA 3.066 61.068 58.000 0.003 0.000 1.224 15 F CB 0.318 39.333 39.000 0.024 0.000 0.991 15 F HN -0.417 7.986 8.300 0.300 0.077 0.471 16 L N -2.147 119.148 121.223 0.120 0.000 2.005 16 L HA -0.473 3.866 4.340 -0.001 0.000 0.207 16 L C 2.099 178.961 176.870 -0.013 0.000 1.072 16 L CA 3.120 57.975 54.840 0.026 0.000 0.744 16 L CB -0.350 41.727 42.059 0.031 0.000 0.895 16 L HN 0.177 8.512 8.230 0.175 0.000 0.433 17 I N -3.843 116.728 120.570 0.002 0.000 2.130 17 I HA -0.253 3.912 4.170 -0.007 0.000 0.232 17 I C 1.312 177.415 176.117 -0.023 0.000 1.064 17 I CA 1.062 62.359 61.300 -0.005 0.000 1.338 17 I CB 0.002 38.010 38.000 0.013 0.000 1.084 17 I HN 0.149 8.258 8.210 0.016 0.111 0.404 18 E N -5.802 114.389 120.200 -0.014 0.000 3.916 18 E HA -0.372 4.053 4.350 -0.011 -0.082 0.331 18 E C -1.765 174.817 176.600 -0.029 0.000 0.729 18 E CA 1.640 58.023 56.400 -0.028 0.000 1.222 18 E CB -0.993 28.667 29.700 -0.068 0.000 1.633 18 E HN -0.262 8.102 8.360 0.007 0.000 0.437 19 N N -2.027 116.657 118.700 -0.026 0.000 2.417 19 N HA 0.200 4.920 4.740 -0.034 0.000 0.300 19 N C -0.161 175.329 175.510 -0.034 0.000 1.102 19 N CA -0.463 52.568 53.050 -0.031 0.000 0.886 19 N CB 2.063 40.529 38.487 -0.034 0.000 1.203 19 N HN -0.335 7.946 8.380 -0.019 0.088 0.496 20 D N 3.948 124.325 120.400 -0.039 0.000 2.149 20 D HA -0.173 4.430 4.640 -0.062 0.000 0.206 20 D C 0.744 177.018 176.300 -0.044 0.000 0.967 20 D CA 3.667 57.638 54.000 -0.049 0.000 0.848 20 D CB 0.371 41.146 40.800 -0.043 0.000 0.998 20 D HN 0.482 8.830 8.370 -0.037 0.000 0.474 21 A N -0.097 122.702 122.820 -0.035 0.000 1.898 21 A HA -0.196 4.118 4.320 -0.009 0.000 0.216 21 A C 1.896 179.477 177.584 -0.006 0.000 1.181 21 A CA 3.008 55.030 52.037 -0.026 0.000 0.620 21 A CB -0.791 18.177 19.000 -0.053 0.000 0.819 21 A HN 0.285 8.412 8.150 -0.039 0.000 0.442 22 E N -1.756 118.431 120.200 -0.022 0.000 2.085 22 E HA -0.357 3.991 4.350 -0.004 0.000 0.194 22 E C 2.515 179.171 176.600 0.094 0.000 0.994 22 E CA 3.271 59.681 56.400 0.017 0.000 0.801 22 E CB -0.517 29.181 29.700 -0.004 0.000 0.743 22 E HN 0.387 8.725 8.360 -0.037 0.000 0.453 23 K N -1.023 119.399 120.400 0.035 0.000 2.063 23 K HA -0.345 4.045 4.320 0.118 0.000 0.208 23 K C 2.329 178.935 176.600 0.010 0.000 1.048 23 K CA 3.228 59.524 56.287 0.015 0.000 0.928 23 K CB -0.102 32.323 32.500 -0.125 0.000 0.713 23 K HN -0.766 7.483 8.250 -0.003 0.000 0.442 24 D N -1.504 118.892 120.400 -0.007 0.000 2.178 24 D HA -0.210 4.402 4.640 -0.046 0.000 0.201 24 D C 2.092 178.515 176.300 0.206 0.000 0.980 24 D CA 3.016 57.044 54.000 0.046 0.000 0.842 24 D CB -0.165 40.660 40.800 0.042 0.000 0.948 24 D HN -0.675 7.599 8.370 -0.013 0.088 0.472 25 Y N 0.291 120.628 120.300 0.061 0.000 2.145 25 Y HA -0.431 4.157 4.550 0.064 0.000 0.286 25 Y C 1.827 177.795 175.900 0.113 0.000 1.145 25 Y CA 3.466 61.609 58.100 0.072 0.000 1.148 25 Y CB 0.012 38.499 38.460 0.047 0.000 0.981 25 Y HN -0.578 7.764 8.280 0.301 0.118 0.507 26 L N -2.031 119.357 121.223 0.276 0.000 2.027 26 L HA -0.515 3.899 4.340 0.124 0.000 0.206 26 L C 2.299 179.315 176.870 0.243 0.000 1.074 26 L CA 3.325 58.299 54.840 0.222 0.000 0.745 26 L CB -0.950 41.263 42.059 0.256 0.000 0.898 26 L HN -0.333 8.084 8.230 0.312 0.000 0.433 27 Y N -1.988 118.365 120.300 0.088 0.000 2.256 27 Y HA -0.468 4.133 4.550 0.086 0.000 0.288 27 Y C 2.592 178.516 175.900 0.040 0.000 1.155 27 Y CA 2.711 60.855 58.100 0.074 0.000 1.203 27 Y CB -1.144 37.359 38.460 0.073 0.000 0.980 27 Y HN -0.061 8.606 8.280 0.645 0.000 0.530 28 D N -0.312 120.190 120.400 0.170 0.000 2.123 28 D HA -0.188 4.498 4.640 0.078 0.000 0.200 28 D C 2.361 178.671 176.300 0.017 0.000 0.976 28 D CA 3.557 57.592 54.000 0.058 0.000 0.831 28 D CB -0.215 40.574 40.800 -0.018 0.000 0.974 28 D HN -0.260 8.111 8.370 0.193 0.116 0.469 29 V N 0.012 119.918 119.914 -0.013 0.000 2.332 29 V HA -0.564 3.535 4.120 -0.035 0.000 0.248 29 V C 1.926 178.064 176.094 0.073 0.000 1.055 29 V CA 4.389 66.681 62.300 -0.012 0.000 1.038 29 V CB -0.118 31.677 31.823 -0.047 0.000 0.651 29 V HN -0.496 7.606 8.190 -0.015 0.080 0.450 30 L N -1.576 119.694 121.223 0.079 0.000 2.056 30 L HA -0.424 4.050 4.340 0.224 0.000 0.207 30 L C 1.777 178.740 176.870 0.156 0.000 1.078 30 L CA 3.475 58.395 54.840 0.133 0.000 0.749 30 L CB -0.506 41.570 42.059 0.029 0.000 0.901 30 L HN -0.288 7.976 8.230 0.056 0.000 0.433 31 R N -1.772 118.784 120.500 0.093 0.000 2.105 31 R HA -0.368 4.010 4.340 0.063 0.000 0.239 31 R C 2.446 178.799 176.300 0.088 0.000 1.135 31 R CA 2.834 58.978 56.100 0.074 0.000 0.967 31 R CB -0.440 29.892 30.300 0.053 0.000 0.861 31 R HN -0.344 7.970 8.270 0.074 0.000 0.442 32 M N -1.822 117.836 119.600 0.097 0.000 2.334 32 M HA -0.108 4.411 4.480 0.064 0.000 0.266 32 M C 1.981 178.368 176.300 0.145 0.000 1.082 32 M CA 1.880 57.235 55.300 0.090 0.000 1.141 32 M CB -0.136 32.499 32.600 0.058 0.000 1.380 32 M HN -0.182 8.147 8.290 0.091 0.016 0.440 33 Y N 1.681 122.011 120.300 0.050 0.000 2.256 33 Y HA -0.287 4.285 4.550 0.037 0.000 0.288 33 Y C 2.626 178.579 175.900 0.089 0.000 1.155 33 Y CA 3.012 61.146 58.100 0.055 0.000 1.203 33 Y CB -0.630 37.861 38.460 0.052 0.000 0.980 33 Y HN 0.278 8.529 8.280 0.268 0.189 0.530 34 H N -0.428 118.594 119.070 -0.080 0.000 2.299 34 H HA -0.288 4.103 4.556 -0.276 0.000 0.302 34 H C 1.557 176.803 175.328 -0.136 0.000 1.078 34 H CA 3.125 59.077 56.048 -0.159 0.000 1.323 34 H CB 0.124 29.844 29.762 -0.071 0.000 1.381 34 H HN -0.280 8.107 8.280 0.222 0.027 0.498 35 Q N -2.100 117.786 119.800 0.143 0.000 2.123 35 Q HA -0.175 4.226 4.340 0.101 0.000 0.199 35 Q C 2.218 178.231 176.000 0.023 0.000 0.966 35 Q CA 2.546 58.392 55.803 0.071 0.000 0.845 35 Q CB 0.676 29.432 28.738 0.031 0.000 0.907 35 Q HN -0.056 8.296 8.270 0.137 0.000 0.439 36 T N -2.952 111.613 114.554 0.018 0.000 2.812 36 T HA -0.137 4.221 4.350 0.014 0.000 0.264 36 T C 0.734 175.418 174.700 -0.027 0.000 1.042 36 T CA 1.956 64.065 62.100 0.014 0.000 1.140 36 T CB 1.275 70.176 68.868 0.055 0.000 0.870 36 T HN 0.276 8.428 8.240 0.040 0.113 0.445 37 M N 0.081 119.602 119.600 -0.132 0.000 2.537 37 M HA -0.377 3.841 4.480 -0.620 -0.110 0.205 37 M C -1.873 174.393 176.300 -0.057 0.000 0.450 37 M CA 0.968 56.120 55.300 -0.248 0.000 0.553 37 M CB -2.105 30.414 32.600 -0.136 0.000 2.046 37 M HN -0.187 7.870 8.290 -0.160 0.137 0.797 38 D N 0.935 121.410 120.400 0.126 0.000 2.461 38 D HA 0.253 4.943 4.640 0.084 0.000 0.240 38 D C 0.111 176.587 176.300 0.294 0.000 1.094 38 D CA -1.172 52.927 54.000 0.166 0.000 0.868 38 D CB 1.291 42.148 40.800 0.095 0.000 1.062 38 D HN -0.724 7.750 8.370 0.189 0.010 0.530 39 V N 6.497 126.540 119.914 0.214 0.000 2.515 39 V HA -0.408 3.641 4.120 -0.118 0.000 0.250 39 V C 0.957 176.966 176.094 -0.141 0.000 1.058 39 V CA 2.307 64.600 62.300 -0.011 0.000 1.064 39 V CB -0.296 31.455 31.823 -0.119 0.000 0.675 39 V HN 0.594 8.855 8.190 0.119 0.000 0.461 40 A N 0.395 123.174 122.820 -0.068 0.000 1.858 40 A HA -0.255 4.005 4.320 -0.100 0.000 0.216 40 A C 1.790 179.336 177.584 -0.064 0.000 1.190 40 A CA 3.701 55.695 52.037 -0.072 0.000 0.617 40 A CB -1.219 17.758 19.000 -0.039 0.000 0.827 40 A HN -0.375 7.868 8.150 -0.026 -0.109 0.443 41 V N -0.841 119.056 119.914 -0.028 0.000 2.427 41 V HA -0.305 3.804 4.120 -0.019 0.000 0.248 41 V C 1.826 177.889 176.094 -0.052 0.000 1.051 41 V CA 2.072 64.360 62.300 -0.019 0.000 1.048 41 V CB -0.738 31.093 31.823 0.015 0.000 0.666 41 V HN -0.241 7.948 8.190 -0.001 0.000 0.456 42 L N 0.070 121.230 121.223 -0.104 0.000 1.989 42 L HA -0.365 3.892 4.340 -0.139 0.000 0.211 42 L C 1.617 178.381 176.870 -0.178 0.000 1.071 42 L CA 3.814 58.527 54.840 -0.211 0.000 0.749 42 L CB -0.202 41.516 42.059 -0.569 0.000 0.890 42 L HN -0.533 7.650 8.230 -0.078 0.000 0.431 43 V N -1.981 117.802 119.914 -0.218 0.000 2.343 43 V HA -0.474 3.610 4.120 -0.060 0.000 0.247 43 V C 2.183 178.273 176.094 -0.008 0.000 1.051 43 V CA 4.489 66.714 62.300 -0.125 0.000 1.036 43 V CB -0.612 31.091 31.823 -0.200 0.000 0.654 43 V HN -0.169 7.859 8.190 -0.269 0.000 0.451 44 G N -0.960 107.823 108.800 -0.029 0.000 2.511 44 G HA2 -0.466 3.504 3.960 0.017 0.000 0.216 44 G HA3 -0.466 3.492 3.960 -0.003 0.000 0.216 44 G C 0.805 175.725 174.900 0.033 0.000 1.218 44 G CA 2.196 47.299 45.100 0.006 0.000 0.788 44 G HN -0.427 7.827 8.290 -0.061 0.000 0.560 45 D N 2.366 122.773 120.400 0.013 0.000 2.104 45 D HA -0.229 4.445 4.640 0.057 0.000 0.194 45 D C 2.310 178.649 176.300 0.064 0.000 0.994 45 D CA 2.931 56.948 54.000 0.028 0.000 0.830 45 D CB -0.046 40.733 40.800 -0.036 0.000 0.959 45 D HN -0.478 7.885 8.370 -0.012 0.000 0.452 46 L N -1.333 119.913 121.223 0.038 0.000 2.187 46 L HA -0.416 3.938 4.340 0.023 0.000 0.213 46 L C 2.383 179.347 176.870 0.156 0.000 1.100 46 L CA 2.709 57.577 54.840 0.046 0.000 0.765 46 L CB -0.250 41.792 42.059 -0.028 0.000 0.904 46 L HN -0.081 8.151 8.230 0.003 0.000 0.437 47 K N -0.558 119.951 120.400 0.181 0.000 2.031 47 K HA -0.306 4.179 4.320 0.276 0.000 0.205 47 K C 2.394 179.076 176.600 0.136 0.000 1.049 47 K CA 3.175 59.576 56.287 0.190 0.000 0.939 47 K CB -0.003 32.575 32.500 0.130 0.000 0.717 47 K HN -0.500 7.686 8.250 0.134 0.144 0.438 48 L N -2.339 118.952 121.223 0.113 0.000 2.081 48 L HA -0.333 4.056 4.340 0.081 0.000 0.212 48 L C 1.995 178.931 176.870 0.110 0.000 1.080 48 L CA 2.776 57.678 54.840 0.103 0.000 0.754 48 L CB -0.143 41.984 42.059 0.114 0.000 0.893 48 L HN -0.426 7.867 8.230 0.106 0.000 0.433 49 V N -3.041 116.958 119.914 0.142 0.000 2.492 49 V HA -0.191 3.980 4.120 0.085 0.000 0.241 49 V C 1.098 177.254 176.094 0.103 0.000 1.041 49 V CA 1.977 64.354 62.300 0.128 0.000 1.057 49 V CB 2.221 34.176 31.823 0.220 0.000 0.711 49 V HN -0.535 7.731 8.190 0.155 0.017 0.468 50 I N -1.452 119.195 120.570 0.127 0.000 3.812 50 I HA -0.191 4.045 4.170 0.112 0.000 0.319 50 I C -0.228 176.006 176.117 0.194 0.000 1.353 50 I CA 0.461 61.853 61.300 0.155 0.000 1.170 50 I CB -1.758 36.342 38.000 0.167 0.000 1.057 50 I HN 0.124 8.298 8.210 0.138 0.118 0.411 51 N N -0.026 118.755 118.700 0.134 0.000 2.149 51 N HA -0.288 4.493 4.740 0.115 0.028 0.188 51 N C -0.075 175.481 175.510 0.077 0.000 1.019 51 N CA 2.139 55.251 53.050 0.102 0.000 0.857 51 N CB 0.034 38.562 38.487 0.070 0.000 0.997 51 N HN -0.338 8.007 8.380 0.114 0.105 0.426 52 E N 0.191 120.431 120.200 0.066 0.000 2.614 52 E HA -0.026 4.343 4.350 0.033 0.000 0.245 52 E C -0.686 175.946 176.600 0.053 0.000 1.039 52 E CA -0.881 55.546 56.400 0.046 0.000 0.948 52 E CB -0.037 29.683 29.700 0.033 0.000 0.937 52 E HN -0.306 8.084 8.360 0.067 0.011 0.498 53 P HA -0.234 4.203 4.420 0.028 0.000 0.218 53 P C 0.066 177.388 177.300 0.037 0.000 1.147 53 P CA 2.313 65.431 63.100 0.030 0.000 0.827 53 P CB 0.047 31.755 31.700 0.014 0.000 0.778 54 S N -4.146 111.573 115.700 0.032 0.000 2.423 54 S HA -0.169 4.317 4.470 0.027 0.000 0.231 54 S C 0.998 175.626 174.600 0.046 0.000 1.014 54 S CA 2.721 60.939 58.200 0.029 0.000 0.965 54 S CB -0.320 62.886 63.200 0.011 0.000 0.785 54 S HN 0.040 8.326 8.310 0.027 0.040 0.495 55 R N -1.062 119.477 120.500 0.065 0.000 2.276 55 R HA 0.063 4.439 4.340 0.060 0.000 0.196 55 R C 1.978 178.377 176.300 0.164 0.000 0.961 55 R CA 0.758 56.910 56.100 0.087 0.000 1.024 55 R CB 0.299 30.648 30.300 0.082 0.000 0.940 55 R HN 0.158 8.307 8.270 0.064 0.160 0.480 56 L N 1.372 122.698 121.223 0.172 0.000 2.021 56 L HA -0.227 4.357 4.340 0.406 0.000 0.215 56 L C -0.127 176.894 176.870 0.251 0.000 1.074 56 L CA 5.447 60.423 54.840 0.227 0.000 0.760 56 L CB -2.707 39.384 42.059 0.054 0.000 0.889 56 L HN -0.842 7.281 8.230 0.115 0.176 0.433 57 P HA -0.254 4.215 4.420 0.082 0.000 0.218 57 P C 1.822 179.180 177.300 0.098 0.000 1.146 57 P CA 2.856 66.014 63.100 0.097 0.000 0.820 57 P CB -0.558 31.180 31.700 0.063 0.000 0.778 58 L N -2.214 119.066 121.223 0.095 0.000 2.127 58 L HA -0.391 3.902 4.340 -0.079 0.000 0.211 58 L C 1.494 178.343 176.870 -0.035 0.000 1.089 58 L CA 2.731 57.557 54.840 -0.024 0.000 0.757 58 L CB -0.025 41.989 42.059 -0.075 0.000 0.899 58 L HN -0.227 7.910 8.230 0.125 0.169 0.434 59 F N -2.260 117.659 119.950 -0.051 0.000 2.192 59 F HA -0.452 4.031 4.527 -0.074 0.000 0.301 59 F C 1.725 177.454 175.800 -0.119 0.000 1.079 59 F CA 3.533 61.486 58.000 -0.079 0.000 1.303 59 F CB -0.802 38.169 39.000 -0.049 0.000 1.024 59 F HN 0.145 8.591 8.300 0.456 0.127 0.494 60 D N -0.624 119.832 120.400 0.093 0.000 2.106 60 D HA -0.321 4.336 4.640 0.028 0.000 0.191 60 D C 1.905 178.216 176.300 0.017 0.000 0.997 60 D CA 3.377 57.397 54.000 0.034 0.000 0.834 60 D CB -0.580 40.237 40.800 0.029 0.000 0.956 60 D HN -0.322 7.977 8.370 0.124 0.146 0.448 61 A N -1.583 121.238 122.820 0.003 0.000 2.066 61 A HA -0.088 4.316 4.320 0.140 0.000 0.218 61 A C 1.800 179.543 177.584 0.265 0.000 1.157 61 A CA 2.337 54.435 52.037 0.102 0.000 0.670 61 A CB -0.258 18.681 19.000 -0.101 0.000 0.804 61 A HN -0.524 7.600 8.150 -0.043 0.000 0.453 62 I N -1.848 118.780 120.570 0.097 0.000 2.315 62 I HA -0.438 3.934 4.170 0.336 0.000 0.248 62 I C 1.952 178.044 176.117 -0.041 0.000 1.117 62 I CA 1.915 63.263 61.300 0.081 0.000 1.404 62 I CB -1.519 36.387 38.000 -0.156 0.000 1.071 62 I HN -0.691 7.356 8.210 -0.023 0.149 0.419 63 R N 0.100 120.525 120.500 -0.124 0.000 2.082 63 R HA -0.271 3.935 4.340 -0.223 0.000 0.234 63 R C 0.512 176.801 176.300 -0.019 0.000 1.136 63 R CA 5.590 61.611 56.100 -0.131 0.000 0.935 63 R CB -2.353 27.879 30.300 -0.113 0.000 0.842 63 R HN -0.542 7.662 8.270 -0.110 0.000 0.430 64 P HA -0.257 4.169 4.420 0.011 0.000 0.219 64 P C 0.365 177.662 177.300 -0.005 0.000 1.161 64 P CA 2.707 65.817 63.100 0.017 0.000 0.909 64 P CB -0.547 31.181 31.700 0.047 0.000 0.793 65 L N -5.992 115.219 121.223 -0.020 0.000 2.141 65 L HA -0.257 4.028 4.340 -0.091 0.000 0.209 65 L C 0.753 177.620 176.870 -0.006 0.000 1.094 65 L CA 0.897 55.696 54.840 -0.068 0.000 0.763 65 L CB -0.083 41.873 42.059 -0.172 0.000 0.908 65 L HN -0.815 7.420 8.230 0.012 0.002 0.437 66 I N -1.321 119.280 120.570 0.052 0.000 2.696 66 I HA -0.041 4.251 4.170 0.203 0.000 0.284 66 I C -2.267 173.892 176.117 0.070 0.000 1.129 66 I CA -1.587 59.803 61.300 0.149 0.000 1.410 66 I CB 0.517 38.666 38.000 0.249 0.000 1.399 66 I HN -0.557 7.544 8.210 0.034 0.129 0.579 67 P HA -0.027 4.306 4.420 -0.146 0.000 0.269 67 P C -0.259 177.040 177.300 -0.002 0.000 1.211 67 P CA -0.069 62.938 63.100 -0.155 0.000 0.781 67 P CB 0.440 31.757 31.700 -0.638 0.000 0.877 68 L N 1.503 122.714 121.223 -0.019 0.000 1.933 68 L HA -0.303 4.289 4.340 0.037 -0.230 0.220 68 L C 2.420 179.344 176.870 0.090 0.000 1.078 68 L CA 3.178 58.036 54.840 0.031 0.000 0.773 68 L CB -1.360 40.705 42.059 0.010 0.000 0.890 68 L HN 0.077 8.269 8.230 -0.063 0.000 0.434 69 K N -4.644 115.812 120.400 0.094 0.000 2.173 69 K HA -0.444 3.941 4.320 0.108 0.000 0.207 69 K C 1.761 178.508 176.600 0.246 0.000 1.046 69 K CA 2.882 59.257 56.287 0.147 0.000 0.929 69 K CB -1.643 30.944 32.500 0.145 0.000 0.720 69 K HN 0.366 8.646 8.250 0.050 0.000 0.453 70 H N -1.019 118.108 119.070 0.094 0.000 2.387 70 H HA -0.286 4.357 4.556 0.145 0.000 0.299 70 H C 2.382 177.833 175.328 0.205 0.000 1.090 70 H CA 2.767 58.910 56.048 0.158 0.000 1.332 70 H CB 0.018 29.905 29.762 0.207 0.000 1.386 70 H HN 0.071 8.433 8.280 0.319 0.109 0.516 71 Q N -0.687 119.281 119.800 0.280 0.000 2.061 71 Q HA -0.389 4.081 4.340 0.217 0.000 0.204 71 Q C 2.296 178.408 176.000 0.186 0.000 0.984 71 Q CA 3.547 59.469 55.803 0.197 0.000 0.846 71 Q CB -0.024 28.775 28.738 0.101 0.000 0.902 71 Q HN 0.159 8.436 8.270 0.240 0.137 0.421 72 V N -0.222 119.777 119.914 0.142 0.000 2.255 72 V HA -0.565 3.609 4.120 0.090 0.000 0.247 72 V C 2.219 178.381 176.094 0.112 0.000 1.051 72 V CA 4.636 67.000 62.300 0.106 0.000 1.018 72 V CB -0.218 31.652 31.823 0.080 0.000 0.641 72 V HN -0.737 7.536 8.190 0.137 0.000 0.445 73 E N -0.745 119.523 120.200 0.113 0.000 2.150 73 E HA -0.334 4.044 4.350 0.047 0.000 0.193 73 E C 2.053 178.705 176.600 0.088 0.000 0.985 73 E CA 2.782 59.223 56.400 0.068 0.000 0.814 73 E CB -0.259 29.452 29.700 0.018 0.000 0.752 73 E HN -0.594 7.843 8.360 0.128 0.000 0.466 74 Y N 0.170 120.492 120.300 0.036 0.000 2.165 74 Y HA -0.454 4.111 4.550 0.025 0.000 0.286 74 Y C 2.230 178.150 175.900 0.033 0.000 1.155 74 Y CA 3.628 61.754 58.100 0.044 0.000 1.164 74 Y CB -0.141 38.368 38.460 0.082 0.000 0.978 74 Y HN 0.365 8.593 8.280 0.282 0.221 0.513 75 D N -2.442 118.119 120.400 0.268 0.000 2.183 75 D HA -0.095 4.648 4.640 0.172 0.000 0.203 75 D C 1.046 177.390 176.300 0.074 0.000 0.969 75 D CA 2.655 56.745 54.000 0.151 0.000 0.842 75 D CB -0.325 40.533 40.800 0.096 0.000 0.957 75 D HN -0.511 7.914 8.370 0.247 0.093 0.484 76 Q N -2.334 117.501 119.800 0.058 0.000 2.167 76 Q HA -0.228 4.123 4.340 0.018 0.000 0.202 76 Q C 1.841 177.840 176.000 -0.001 0.000 0.970 76 Q CA 2.359 58.175 55.803 0.022 0.000 0.855 76 Q CB 0.494 29.243 28.738 0.018 0.000 0.911 76 Q HN -0.525 7.695 8.270 0.079 0.097 0.438 77 L N -4.045 117.168 121.223 -0.017 0.000 2.102 77 L HA -0.003 4.310 4.340 -0.044 0.000 0.202 77 L C 0.446 177.288 176.870 -0.048 0.000 1.076 77 L CA 1.289 56.097 54.840 -0.053 0.000 0.761 77 L CB 1.179 43.168 42.059 -0.116 0.000 0.921 77 L HN -0.205 8.005 8.230 -0.003 0.019 0.444 78 T N -0.901 113.634 114.554 -0.032 0.000 2.761 78 T HA 0.018 4.334 4.350 -0.056 0.000 0.287 78 T C -1.327 173.344 174.700 -0.048 0.000 0.931 78 T CA -0.970 61.107 62.100 -0.038 0.000 1.164 78 T CB 0.099 68.970 68.868 0.006 0.000 0.876 78 T HN -0.482 7.754 8.240 -0.006 0.000 0.534 79 P HA 0.093 4.492 4.420 -0.036 0.000 0.302 79 P C -1.015 176.246 177.300 -0.065 0.000 1.301 79 P CA -0.041 63.030 63.100 -0.048 0.000 0.745 79 P CB 0.574 32.251 31.700 -0.039 0.000 1.331 80 R N 0.000 120.470 120.500 -0.050 0.000 2.786 80 R HA 0.000 4.298 4.340 -0.070 0.000 0.208 80 R CA 0.000 56.069 56.100 -0.052 0.000 0.921 80 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 80 R HN 0.000 8.247 8.270 -0.038 0.000 0.535