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 2kt8_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEKTGIVNVS SSLNVREGAS TSSKVIGSLS GNTKVTIVGE EGAFYKIEYK DATA SEQUENCE GSHGYVAKEY IKDIKDEVLE HHHHHH 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 4.327 4.320 0.011 0.000 0.000 1 A C 0.000 177.591 177.584 0.011 0.000 0.000 1 A CA 0.000 52.044 52.037 0.012 0.000 0.000 1 A CB 0.000 19.006 19.000 0.009 0.000 0.000 2 E N 3.097 123.303 120.200 0.011 0.000 2.390 2 E HA 0.095 4.452 4.350 0.013 0.000 0.261 2 E C -0.183 176.416 176.600 -0.002 0.000 1.076 2 E CA -0.589 55.817 56.400 0.009 0.000 0.905 2 E CB 1.240 30.948 29.700 0.013 0.000 0.984 2 E HN 0.054 8.422 8.360 0.013 0.000 0.427 3 K N 0.527 120.920 120.400 -0.012 0.000 2.371 3 K HA 0.608 5.073 4.320 -0.028 -0.161 0.251 3 K C -1.016 175.559 176.600 -0.041 0.000 0.934 3 K CA -1.330 54.937 56.287 -0.034 0.000 0.798 3 K CB 3.815 36.280 32.500 -0.058 0.000 1.204 3 K HN -0.139 8.107 8.250 -0.007 0.000 0.427 4 T N 0.599 115.127 114.554 -0.042 0.000 2.786 4 T HA 0.736 5.293 4.350 -0.031 -0.226 0.283 4 T C -0.223 174.445 174.700 -0.053 0.000 0.992 4 T CA -1.996 60.082 62.100 -0.036 0.000 0.954 4 T CB 1.825 70.683 68.868 -0.017 0.000 0.934 4 T HN -0.071 8.145 8.240 -0.040 0.000 0.440 5 G N 4.173 112.937 108.800 -0.060 0.000 2.356 5 G HA2 0.646 4.560 3.960 -0.077 0.000 0.322 5 G HA3 0.646 4.550 3.960 -0.094 0.000 0.322 5 G C -1.708 173.181 174.900 -0.018 0.000 1.125 5 G CA -1.545 43.515 45.100 -0.066 0.000 0.885 5 G HN -0.017 8.244 8.290 -0.049 0.000 0.467 6 I N 4.147 124.712 120.570 -0.009 0.000 2.352 6 I HA 0.041 4.218 4.170 0.011 0.000 0.290 6 I C -0.340 175.797 176.117 0.034 0.000 1.036 6 I CA -2.620 58.687 61.300 0.011 0.000 1.336 6 I CB -0.770 37.234 38.000 0.007 0.000 1.407 6 I HN -0.261 7.937 8.210 -0.020 0.000 0.497 7 V N 8.940 128.880 119.914 0.044 0.000 2.572 7 V HA -0.075 4.293 4.120 0.100 -0.188 0.291 7 V C -0.722 175.415 176.094 0.071 0.000 1.039 7 V CA 0.640 62.983 62.300 0.071 0.000 1.055 7 V CB 0.693 32.551 31.823 0.058 0.000 0.969 7 V HN -0.240 7.970 8.190 0.034 0.000 0.482 8 N N 7.880 126.644 118.700 0.106 0.000 2.573 8 N HA 0.273 5.053 4.740 0.067 0.000 0.262 8 N C -1.651 173.940 175.510 0.135 0.000 1.029 8 N CA -0.927 52.180 53.050 0.095 0.000 0.882 8 N CB 1.520 40.055 38.487 0.080 0.000 1.204 8 N HN -0.172 8.298 8.380 0.150 0.000 0.519 9 V N -0.770 119.200 119.914 0.093 0.000 3.130 9 V HA 0.401 4.611 4.120 0.150 0.000 0.310 9 V C -0.302 175.826 176.094 0.057 0.000 1.158 9 V CA -2.385 59.970 62.300 0.091 0.000 1.029 9 V CB 2.831 34.671 31.823 0.028 0.000 1.057 9 V HN -0.098 8.131 8.190 0.064 0.000 0.436 10 S N -0.034 115.699 115.700 0.055 0.000 2.527 10 S HA -0.026 4.465 4.470 0.035 0.000 0.222 10 S C -0.174 174.439 174.600 0.022 0.000 0.985 10 S CA 1.578 59.800 58.200 0.037 0.000 0.921 10 S CB 0.021 63.246 63.200 0.041 0.000 0.772 10 S HN 0.344 8.696 8.310 0.070 0.000 0.529 11 S N -0.559 115.149 115.700 0.014 0.000 4.471 11 S HA 0.025 4.498 4.470 0.006 0.000 0.191 11 S C -1.234 173.361 174.600 -0.008 0.000 1.128 11 S CA -0.358 57.843 58.200 0.003 0.000 1.153 11 S CB 0.705 63.904 63.200 -0.000 0.000 1.583 11 S HN -0.418 7.846 8.310 0.014 0.055 0.590 12 S N 0.320 116.005 115.700 -0.025 0.000 2.615 12 S HA 0.213 4.668 4.470 -0.025 0.000 0.269 12 S C -1.966 172.579 174.600 -0.091 0.000 1.161 12 S CA -0.561 57.616 58.200 -0.039 0.000 0.817 12 S CB 3.016 66.198 63.200 -0.030 0.000 1.131 12 S HN -0.580 7.711 8.310 -0.032 0.000 0.467 13 L N 0.971 122.136 121.223 -0.096 0.000 2.322 13 L HA 0.440 4.585 4.340 -0.326 0.000 0.281 13 L C -1.888 174.901 176.870 -0.135 0.000 1.014 13 L CA -0.919 53.810 54.840 -0.184 0.000 0.815 13 L CB 3.317 45.301 42.059 -0.125 0.000 1.247 13 L HN 0.224 8.421 8.230 -0.055 0.000 0.421 14 N N 5.074 123.667 118.700 -0.177 0.000 2.524 14 N HA 0.158 4.969 4.740 -0.071 -0.114 0.283 14 N C -1.014 174.458 175.510 -0.063 0.000 1.142 14 N CA 0.864 53.855 53.050 -0.098 0.000 0.984 14 N CB 1.472 39.906 38.487 -0.089 0.000 1.155 14 N HN 0.283 8.489 8.380 -0.289 0.000 0.467 15 V N 2.354 122.233 119.914 -0.058 0.000 2.459 15 V HA 0.101 4.217 4.120 -0.006 0.000 0.295 15 V C -1.279 174.769 176.094 -0.078 0.000 1.029 15 V CA -0.883 61.379 62.300 -0.063 0.000 0.874 15 V CB 1.635 33.374 31.823 -0.139 0.000 0.985 15 V HN 0.154 8.304 8.190 -0.068 0.000 0.438 16 R N 5.738 126.231 120.500 -0.012 0.000 2.664 16 R HA 0.665 5.183 4.340 -0.045 -0.205 0.286 16 R C -0.165 176.175 176.300 0.067 0.000 0.967 16 R CA -1.742 54.356 56.100 -0.004 0.000 0.933 16 R CB 2.575 32.872 30.300 -0.006 0.000 1.146 16 R HN 0.030 8.327 8.270 0.046 0.000 0.468 17 E N 2.280 122.502 120.200 0.038 0.000 2.385 17 E HA 0.011 4.488 4.350 0.211 0.000 0.194 17 E C -0.469 176.226 176.600 0.159 0.000 1.013 17 E CA 0.775 57.258 56.400 0.138 0.000 0.866 17 E CB 0.992 30.712 29.700 0.035 0.000 0.832 17 E HN -0.172 8.177 8.360 -0.019 0.000 0.500 18 G N -2.877 105.896 108.800 -0.045 0.000 3.182 18 G HA2 0.199 3.977 3.960 -0.302 0.000 0.167 18 G HA3 0.199 4.017 3.960 -0.236 0.000 0.167 18 G C -1.354 173.193 174.900 -0.589 0.000 1.537 18 G CA -0.649 44.281 45.100 -0.284 0.000 1.046 18 G HN -0.512 7.712 8.290 -0.041 0.042 0.580 19 A N -1.450 121.025 122.820 -0.576 0.000 2.732 19 A HA 0.299 4.112 4.320 -0.844 0.000 0.201 19 A C -0.918 176.016 177.584 -1.084 0.000 1.390 19 A CA -0.424 51.113 52.037 -0.834 0.000 1.064 19 A CB 2.021 20.617 19.000 -0.673 0.000 1.348 19 A HN -0.422 7.463 8.150 -0.441 0.000 0.565 20 S N 0.001 115.339 115.700 -0.602 0.000 2.655 20 S HA 0.225 4.470 4.470 -0.374 0.000 0.265 20 S C 1.630 176.053 174.600 -0.294 0.000 1.240 20 S CA -0.576 57.386 58.200 -0.396 0.000 0.986 20 S CB 1.215 64.300 63.200 -0.191 0.000 0.985 20 S HN -0.341 7.707 8.310 -0.438 0.000 0.562 21 T N -4.567 109.964 114.554 -0.039 0.000 2.867 21 T HA -0.163 4.316 4.350 0.214 0.000 0.268 21 T C 0.198 174.920 174.700 0.037 0.000 1.057 21 T CA 2.732 64.892 62.100 0.100 0.000 1.136 21 T CB -0.195 68.754 68.868 0.135 0.000 0.874 21 T HN 0.305 8.544 8.240 -0.002 0.000 0.466 22 S N 0.152 115.844 115.700 -0.013 0.000 2.399 22 S HA 0.229 4.695 4.470 -0.007 0.000 0.198 22 S C -0.998 173.575 174.600 -0.045 0.000 1.294 22 S CA -0.628 57.562 58.200 -0.016 0.000 1.237 22 S CB 0.623 63.823 63.200 -0.001 0.000 1.286 22 S HN -0.705 7.565 8.310 -0.032 0.021 0.404 23 S N 2.771 118.425 115.700 -0.077 0.000 2.309 23 S HA -0.063 4.357 4.470 -0.083 0.000 0.206 23 S C -0.470 174.093 174.600 -0.061 0.000 1.028 23 S CA 2.569 60.715 58.200 -0.089 0.000 0.972 23 S CB 0.880 63.996 63.200 -0.140 0.000 0.961 23 S HN -0.425 7.831 8.310 -0.090 0.000 0.449 24 K N 0.601 120.966 120.400 -0.058 0.000 2.651 24 K HA 0.078 4.375 4.320 -0.038 0.000 0.259 24 K C -2.330 174.241 176.600 -0.049 0.000 1.017 24 K CA -0.492 55.768 56.287 -0.045 0.000 0.897 24 K CB 1.246 33.722 32.500 -0.040 0.000 1.262 24 K HN 0.002 8.211 8.250 -0.067 0.000 0.460 25 V N 6.507 126.394 119.914 -0.045 0.000 2.488 25 V HA 0.251 4.552 4.120 -0.066 -0.220 0.277 25 V C 1.050 177.102 176.094 -0.070 0.000 1.046 25 V CA 0.498 62.764 62.300 -0.057 0.000 0.986 25 V CB 0.444 32.242 31.823 -0.042 0.000 0.989 25 V HN 0.456 8.624 8.190 -0.037 0.000 0.475 26 I N 2.290 122.790 120.570 -0.117 0.000 4.139 26 I HA 0.487 4.614 4.170 -0.073 0.000 0.335 26 I C -0.365 175.692 176.117 -0.101 0.000 1.327 26 I CA -0.808 60.415 61.300 -0.127 0.000 1.112 26 I CB 0.426 38.288 38.000 -0.231 0.000 1.058 26 I HN 0.206 8.327 8.210 -0.148 0.000 0.396 27 G N -0.694 108.050 108.800 -0.093 0.000 2.367 27 G HA2 0.019 3.977 3.960 -0.004 0.000 0.272 27 G HA3 0.019 3.992 3.960 0.021 0.000 0.272 27 G C -2.786 172.100 174.900 -0.023 0.000 1.271 27 G CA 0.206 45.292 45.100 -0.023 0.000 0.893 27 G HN -0.713 7.467 8.290 -0.106 0.047 0.485 28 S N -0.514 115.197 115.700 0.018 0.000 2.596 28 S HA 0.654 5.217 4.470 -0.014 -0.102 0.270 28 S C -1.822 172.800 174.600 0.038 0.000 1.155 28 S CA -0.600 57.604 58.200 0.006 0.000 0.827 28 S CB 3.267 66.460 63.200 -0.012 0.000 1.130 28 S HN -0.036 8.306 8.310 0.052 0.000 0.467 29 L N -0.293 120.943 121.223 0.022 0.000 2.354 29 L HA 0.399 4.765 4.340 0.045 0.000 0.264 29 L C -0.484 176.394 176.870 0.012 0.000 1.008 29 L CA -1.061 53.799 54.840 0.033 0.000 0.819 29 L CB 3.409 45.497 42.059 0.048 0.000 1.339 29 L HN 0.775 8.897 8.230 -0.004 0.106 0.420 30 S N -0.055 115.654 115.700 0.014 0.000 2.600 30 S HA 0.000 4.473 4.470 0.003 0.000 0.265 30 S C 0.812 175.418 174.600 0.010 0.000 1.325 30 S CA 0.366 58.571 58.200 0.008 0.000 1.002 30 S CB 1.287 64.491 63.200 0.007 0.000 0.921 30 S HN 0.118 8.439 8.310 0.019 0.000 0.554 31 G N -0.654 108.151 108.800 0.009 0.000 2.636 31 G HA2 -0.162 3.810 3.960 0.020 0.000 0.246 31 G HA3 -0.162 3.808 3.960 0.016 0.000 0.246 31 G C -0.886 174.025 174.900 0.018 0.000 1.216 31 G CA -0.076 45.034 45.100 0.016 0.000 0.854 31 G HN 0.427 8.721 8.290 0.006 0.000 0.572 32 N N -4.096 114.618 118.700 0.024 0.000 2.809 32 N HA -0.521 4.331 4.740 0.023 -0.098 0.244 32 N C -0.739 174.781 175.510 0.016 0.000 1.018 32 N CA 1.843 54.905 53.050 0.019 0.000 0.917 32 N CB -1.486 37.009 38.487 0.013 0.000 1.130 32 N HN 0.111 8.426 8.380 0.031 0.084 0.591 33 T N 1.937 116.502 114.554 0.019 0.000 2.901 33 T HA -0.157 4.200 4.350 0.011 0.000 0.301 33 T C -0.601 174.111 174.700 0.019 0.000 1.012 33 T CA 1.923 64.033 62.100 0.017 0.000 1.135 33 T CB 0.614 69.494 68.868 0.020 0.000 0.936 33 T HN -0.766 7.370 8.240 0.021 0.116 0.539 34 K N 6.040 126.448 120.400 0.012 0.000 2.218 34 K HA 0.290 4.795 4.320 0.009 -0.180 0.276 34 K C -0.121 176.488 176.600 0.014 0.000 1.022 34 K CA -0.340 55.953 56.287 0.010 0.000 0.946 34 K CB 1.033 33.536 32.500 0.004 0.000 1.000 34 K HN 0.172 8.427 8.250 0.009 0.000 0.468 35 V N -0.399 119.523 119.914 0.014 0.000 2.588 35 V HA 0.539 4.675 4.120 0.026 0.000 0.304 35 V C -0.973 175.127 176.094 0.010 0.000 1.042 35 V CA -2.236 60.078 62.300 0.024 0.000 0.877 35 V CB 2.878 34.728 31.823 0.045 0.000 0.996 35 V HN -0.068 8.126 8.190 0.007 0.000 0.425 36 T N 3.782 118.345 114.554 0.014 0.000 2.814 36 T HA 0.261 4.757 4.350 0.000 -0.146 0.297 36 T C -0.203 174.507 174.700 0.017 0.000 0.956 36 T CA -0.452 61.654 62.100 0.010 0.000 1.123 36 T CB 0.552 69.428 68.868 0.013 0.000 0.902 36 T HN 0.261 8.512 8.240 0.018 0.000 0.528 37 I N 5.775 126.348 120.570 0.005 0.000 2.378 37 I HA 0.433 4.813 4.170 0.042 -0.184 0.291 37 I C -0.105 176.030 176.117 0.031 0.000 0.992 37 I CA -1.120 60.192 61.300 0.019 0.000 1.154 37 I CB 2.725 40.710 38.000 -0.026 0.000 1.315 37 I HN 0.857 9.061 8.210 -0.009 0.000 0.448 38 V N 2.534 122.478 119.914 0.050 0.000 3.528 38 V HA 0.436 4.676 4.120 0.039 -0.096 0.294 38 V C -0.305 175.823 176.094 0.057 0.000 1.404 38 V CA -1.919 60.410 62.300 0.048 0.000 1.065 38 V CB 0.555 32.409 31.823 0.051 0.000 0.904 38 V HN -0.040 8.185 8.190 0.059 0.000 0.435 39 G N 0.393 109.244 108.800 0.086 0.000 2.349 39 G HA2 -0.078 3.941 3.960 0.099 0.000 0.294 39 G HA3 -0.078 3.935 3.960 0.087 0.000 0.294 39 G C -3.281 171.733 174.900 0.191 0.000 1.380 39 G CA 0.487 45.653 45.100 0.109 0.000 0.811 39 G HN -0.804 7.492 8.290 0.097 0.052 0.519 40 E N -0.578 119.734 120.200 0.187 0.000 2.369 40 E HA 0.280 4.811 4.350 0.302 0.000 0.270 40 E C -1.845 174.829 176.600 0.123 0.000 0.909 40 E CA -1.310 55.221 56.400 0.217 0.000 0.775 40 E CB 3.584 33.424 29.700 0.234 0.000 1.270 40 E HN -0.016 8.427 8.360 0.137 0.000 0.445 41 E N 4.118 124.373 120.200 0.091 0.000 2.349 41 E HA 0.220 4.601 4.350 0.052 0.000 0.290 41 E C -0.867 175.770 176.600 0.062 0.000 0.901 41 E CA -0.141 56.305 56.400 0.076 0.000 0.800 41 E CB 2.294 32.059 29.700 0.109 0.000 1.303 41 E HN 0.149 8.542 8.360 0.056 0.000 0.397 42 G N 4.513 113.328 108.800 0.026 0.000 2.566 42 G HA2 -0.397 3.567 3.960 0.008 0.000 0.280 42 G HA3 -0.397 3.630 3.960 0.113 0.000 0.280 42 G C -0.982 173.881 174.900 -0.062 0.000 1.225 42 G CA 0.640 45.761 45.100 0.034 0.000 0.966 42 G HN 0.342 8.597 8.290 0.013 0.043 0.560 43 A N 1.548 124.321 122.820 -0.079 0.000 2.411 43 A HA 0.331 4.422 4.320 -0.383 0.000 0.251 43 A C -1.332 175.754 177.584 -0.831 0.000 1.317 43 A CA -0.319 51.450 52.037 -0.446 0.000 0.904 43 A CB 0.163 18.860 19.000 -0.504 0.000 0.993 43 A HN 0.280 8.497 8.150 0.111 0.000 0.504 44 F N -3.095 116.722 119.950 -0.220 0.000 2.588 44 F HA 0.594 5.166 4.527 -0.115 -0.114 0.314 44 F C -1.768 173.912 175.800 -0.200 0.000 1.069 44 F CA -1.564 56.355 58.000 -0.135 0.000 0.931 44 F CB 3.980 43.000 39.000 0.034 0.000 1.260 44 F HN -0.607 7.603 8.300 0.038 0.112 0.465 45 Y N -0.595 119.889 120.300 0.306 0.000 2.361 45 Y HA 0.162 4.819 4.550 0.178 0.000 0.332 45 Y C -1.006 175.016 175.900 0.203 0.000 1.101 45 Y CA -0.734 57.488 58.100 0.203 0.000 1.137 45 Y CB 2.311 40.845 38.460 0.124 0.000 1.207 45 Y HN 0.942 9.437 8.280 0.358 0.000 0.463 46 K N 3.903 124.489 120.400 0.310 0.000 2.201 46 K HA 0.446 4.756 4.320 -0.224 -0.124 0.278 46 K C -1.073 175.535 176.600 0.013 0.000 1.027 46 K CA -0.675 55.633 56.287 0.036 0.000 0.909 46 K CB 1.572 34.116 32.500 0.074 0.000 1.062 46 K HN -0.210 8.250 8.250 0.350 0.000 0.465 47 I N -0.258 120.266 120.570 -0.077 0.000 2.892 47 I HA 0.824 5.175 4.170 0.042 -0.156 0.306 47 I C -1.738 174.409 176.117 0.050 0.000 1.078 47 I CA -2.875 58.436 61.300 0.018 0.000 1.032 47 I CB 4.425 42.454 38.000 0.048 0.000 1.229 47 I HN 0.655 8.711 8.210 -0.257 0.000 0.435 48 E N 2.973 123.216 120.200 0.072 0.000 1.932 48 E HA -0.096 4.325 4.350 0.119 0.000 0.275 48 E C -1.363 175.257 176.600 0.033 0.000 1.159 48 E CA -0.653 55.787 56.400 0.066 0.000 0.905 48 E CB 0.247 29.970 29.700 0.038 0.000 1.059 48 E HN -0.205 8.188 8.360 0.056 0.000 0.400 49 Y N 7.886 128.129 120.300 -0.095 0.000 2.299 49 Y HA -0.001 4.516 4.550 -0.055 0.000 0.326 49 Y C -0.034 175.808 175.900 -0.097 0.000 1.164 49 Y CA -0.390 57.660 58.100 -0.083 0.000 1.234 49 Y CB 2.036 40.449 38.460 -0.078 0.000 1.219 49 Y HN -0.274 8.063 8.280 0.095 0.000 0.497 50 K N 7.515 127.307 120.400 -1.013 0.000 2.307 50 K HA -0.309 3.793 4.320 -0.364 0.000 0.285 50 K C 0.128 176.443 176.600 -0.474 0.000 1.073 50 K CA 1.665 57.565 56.287 -0.645 0.000 0.996 50 K CB -1.210 30.934 32.500 -0.593 0.000 0.994 50 K HN 0.626 8.021 8.250 -1.425 0.000 0.452 51 G N 3.621 112.312 108.800 -0.183 0.000 2.316 51 G HA2 -0.281 3.651 3.960 -0.047 0.000 0.203 51 G HA3 -0.281 3.699 3.960 0.034 0.000 0.203 51 G C -0.817 174.094 174.900 0.019 0.000 0.999 51 G CA -0.180 44.902 45.100 -0.029 0.000 0.649 51 G HN 0.180 8.359 8.290 -0.184 0.000 0.489 52 S N -1.500 114.230 115.700 0.050 0.000 2.862 52 S HA 0.218 4.555 4.470 -0.222 0.000 0.300 52 S C -2.626 171.840 174.600 -0.223 0.000 1.240 52 S CA -0.817 57.336 58.200 -0.079 0.000 1.025 52 S CB 0.691 63.935 63.200 0.073 0.000 1.340 52 S HN -0.366 7.822 8.310 0.104 0.185 0.544 53 H N 0.223 119.345 119.070 0.086 0.000 2.504 53 H HA 0.434 5.084 4.556 -0.038 -0.117 0.322 53 H C -0.257 174.946 175.328 -0.209 0.000 1.055 53 H CA -1.025 54.985 56.048 -0.064 0.000 1.231 53 H CB 1.524 31.222 29.762 -0.106 0.000 1.417 53 H HN 0.032 8.358 8.280 0.076 0.000 0.472 54 G N 1.604 110.333 108.800 -0.119 0.000 2.400 54 G HA2 0.473 4.442 3.960 -0.156 0.000 0.301 54 G HA3 0.473 4.395 3.960 -0.063 0.000 0.301 54 G C -2.633 172.026 174.900 -0.401 0.000 1.154 54 G CA -0.947 44.045 45.100 -0.180 0.000 0.852 54 G HN 0.167 8.520 8.290 -0.004 -0.065 0.511 55 Y N 0.471 120.805 120.300 0.057 0.000 2.391 55 Y HA 0.790 5.618 4.550 0.155 -0.185 0.341 55 Y C -0.872 175.120 175.900 0.154 0.000 0.965 55 Y CA -1.476 56.684 58.100 0.099 0.000 1.067 55 Y CB 3.557 42.017 38.460 0.000 0.000 1.199 55 Y HN 0.531 8.874 8.280 0.106 0.000 0.450 56 V N -2.782 117.383 119.914 0.418 0.000 3.007 56 V HA 0.547 4.920 4.120 0.422 0.000 0.311 56 V C -1.944 174.494 176.094 0.574 0.000 1.120 56 V CA -3.304 59.262 62.300 0.444 0.000 0.980 56 V CB 4.230 36.243 31.823 0.316 0.000 1.033 56 V HN -0.117 8.336 8.190 0.437 0.000 0.429 57 A N 1.913 125.067 122.820 0.556 0.000 2.386 57 A HA 0.138 4.358 4.320 -0.400 -0.141 0.248 57 A C 1.146 178.764 177.584 0.056 0.000 1.082 57 A CA -0.563 51.514 52.037 0.067 0.000 0.789 57 A CB 0.985 19.981 19.000 -0.007 0.000 1.025 57 A HN 0.298 8.825 8.150 0.628 0.000 0.490 58 K N 2.116 122.428 120.400 -0.145 0.000 2.283 58 K HA -0.284 4.295 4.320 0.431 0.000 0.202 58 K C 2.092 178.685 176.600 -0.012 0.000 1.048 58 K CA 3.034 59.372 56.287 0.086 0.000 0.948 58 K CB -0.474 32.009 32.500 -0.028 0.000 0.742 58 K HN 0.011 8.005 8.250 -0.428 0.000 0.458 59 E N -0.502 119.569 120.200 -0.215 0.000 2.150 59 E HA -0.215 4.010 4.350 -0.209 0.000 0.193 59 E C 0.925 177.329 176.600 -0.327 0.000 0.985 59 E CA 2.364 58.561 56.400 -0.338 0.000 0.814 59 E CB -0.361 29.000 29.700 -0.565 0.000 0.752 59 E HN 0.185 8.328 8.360 -0.290 0.043 0.466 60 Y N -5.795 114.534 120.300 0.049 0.000 2.490 60 Y HA 0.007 4.582 4.550 0.041 0.000 0.281 60 Y C -0.843 175.093 175.900 0.060 0.000 1.174 60 Y CA -0.558 57.575 58.100 0.055 0.000 1.295 60 Y CB 0.261 38.763 38.460 0.070 0.000 1.062 60 Y HN -0.723 7.421 8.280 -0.198 0.017 0.522 61 I N -1.641 119.026 120.570 0.162 0.000 2.354 61 I HA 0.343 4.695 4.170 0.101 -0.122 0.292 61 I C -0.820 175.328 176.117 0.051 0.000 0.989 61 I CA -2.486 58.879 61.300 0.108 0.000 1.188 61 I CB 0.179 38.248 38.000 0.115 0.000 1.342 61 I HN -0.685 7.381 8.210 0.116 0.214 0.457 62 K N 6.773 127.190 120.400 0.027 0.000 2.508 62 K HA 0.232 4.556 4.320 0.007 0.000 0.260 62 K C -1.408 175.188 176.600 -0.006 0.000 0.949 62 K CA -1.660 54.633 56.287 0.010 0.000 0.834 62 K CB 3.856 36.367 32.500 0.019 0.000 1.365 62 K HN 0.373 8.641 8.250 0.031 0.000 0.437 63 D N -0.174 120.219 120.400 -0.011 0.000 3.082 63 D HA -0.297 4.334 4.640 -0.016 0.000 0.234 63 D C -1.653 174.628 176.300 -0.032 0.000 1.159 63 D CA 1.306 55.296 54.000 -0.017 0.000 0.875 63 D CB -0.948 39.847 40.800 -0.009 0.000 0.946 63 D HN 0.244 8.610 8.370 -0.008 0.000 0.411 64 I N -0.780 119.760 120.570 -0.050 0.000 2.312 64 I HA -0.020 4.269 4.170 -0.077 -0.165 0.291 64 I C -0.354 175.731 176.117 -0.053 0.000 1.031 64 I CA -0.282 60.972 61.300 -0.076 0.000 1.293 64 I CB 0.607 38.526 38.000 -0.135 0.000 1.403 64 I HN -0.255 7.928 8.210 -0.045 0.000 0.484 65 K N 7.943 128.317 120.400 -0.043 0.000 2.502 65 K HA 0.260 4.563 4.320 -0.028 0.000 0.257 65 K C -2.154 174.431 176.600 -0.025 0.000 0.938 65 K CA -1.599 54.671 56.287 -0.029 0.000 0.819 65 K CB 3.753 36.241 32.500 -0.020 0.000 1.333 65 K HN -0.162 8.062 8.250 -0.044 0.000 0.434 66 D N 0.465 120.854 120.400 -0.018 0.000 2.414 66 D HA -0.125 4.506 4.640 -0.014 0.000 0.242 66 D C -0.131 176.165 176.300 -0.008 0.000 1.129 66 D CA 1.201 55.194 54.000 -0.012 0.000 0.885 66 D CB 0.604 41.400 40.800 -0.008 0.000 1.198 66 D HN 0.018 8.378 8.370 -0.017 0.000 0.437 67 E N 3.462 123.660 120.200 -0.004 0.000 2.762 67 E HA 0.055 4.405 4.350 0.000 0.000 0.384 67 E C -0.135 176.471 176.600 0.009 0.000 1.086 67 E CA 0.213 56.614 56.400 0.001 0.000 0.769 67 E CB 0.547 30.247 29.700 0.000 0.000 1.560 67 E HN 0.204 8.562 8.360 -0.003 0.000 0.384 68 V N 2.183 122.103 119.914 0.011 0.000 3.608 68 V HA -0.060 4.075 4.120 0.024 0.000 0.269 68 V C -0.703 175.406 176.094 0.025 0.000 1.245 68 V CA 0.510 62.822 62.300 0.020 0.000 1.138 68 V CB 0.101 31.937 31.823 0.021 0.000 0.841 68 V HN 0.382 8.576 8.190 0.006 0.000 0.451 69 L N -0.319 120.910 121.223 0.011 0.000 2.149 69 L HA -0.217 4.108 4.340 -0.026 0.000 0.464 69 L C -0.401 176.431 176.870 -0.064 0.000 1.003 69 L CA -0.113 54.719 54.840 -0.014 0.000 1.247 69 L CB -0.614 41.481 42.059 0.060 0.000 1.117 69 L HN -0.465 7.714 8.230 0.006 0.054 0.567 70 E N 2.010 122.148 120.200 -0.102 0.000 2.415 70 E HA -0.111 4.230 4.350 -0.016 0.000 0.262 70 E C -0.204 176.300 176.600 -0.160 0.000 1.038 70 E CA 0.183 56.534 56.400 -0.082 0.000 0.921 70 E CB 0.846 30.507 29.700 -0.066 0.000 0.950 70 E HN -0.078 8.224 8.360 -0.096 0.000 0.438 71 H N 2.716 121.726 119.070 -0.100 0.000 2.703 71 H HA -0.198 4.318 4.556 -0.066 0.000 0.377 71 H C 0.389 175.710 175.328 -0.012 0.000 1.392 71 H CA 1.570 57.588 56.048 -0.051 0.000 1.458 71 H CB 0.816 30.597 29.762 0.032 0.000 1.529 71 H HN 0.038 8.397 8.280 0.132 0.000 0.619 72 H N -0.248 118.544 119.070 -0.464 0.000 2.861 72 H HA -0.225 4.292 4.556 -0.064 0.000 0.319 72 H C -1.055 174.220 175.328 -0.088 0.000 0.994 72 H CA 0.347 56.358 56.048 -0.062 0.000 1.032 72 H CB -0.679 29.206 29.762 0.204 0.000 1.615 72 H HN 0.389 7.684 8.280 -1.641 0.000 0.357 73 H N 1.999 120.891 119.070 -0.296 0.000 2.389 73 H HA -0.153 4.315 4.556 -0.147 0.000 0.299 73 H C 0.402 175.561 175.328 -0.282 0.000 1.081 73 H CA 1.026 56.944 56.048 -0.217 0.000 1.345 73 H CB 0.221 29.892 29.762 -0.151 0.000 1.393 73 H HN 0.013 8.294 8.280 0.002 0.000 0.520 74 H N 0.408 119.228 119.070 -0.416 0.000 3.107 74 H HA -0.191 4.300 4.556 -0.107 0.000 0.301 74 H C -0.803 174.370 175.328 -0.259 0.000 0.981 74 H CA 0.086 55.943 56.048 -0.319 0.000 1.443 74 H CB 0.452 30.050 29.762 -0.274 0.000 1.479 74 H HN -0.268 7.839 8.280 -0.289 0.000 0.564 75 H N 5.226 124.028 119.070 -0.446 0.000 2.690 75 H HA 0.037 4.511 4.556 -0.136 0.000 0.314 75 H C -0.763 174.610 175.328 0.075 0.000 1.069 75 H CA -0.223 55.718 56.048 -0.178 0.000 1.436 75 H CB 0.259 29.911 29.762 -0.183 0.000 1.462 75 H HN 0.092 8.101 8.280 -0.452 0.000 0.511 76 H N 0.000 118.804 119.070 -0.444 0.000 2.539 76 H HA 0.000 4.625 4.556 0.115 0.000 0.296 76 H CA 0.000 55.922 56.048 -0.211 0.000 1.023 76 H CB 0.000 29.634 29.762 -0.213 0.000 1.292 76 H HN 0.000 7.871 8.280 -0.681 0.000 0.496