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 1k6c_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL TQIGCTLNF 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.725 31.700 0.042 0.000 0.726 2 Q N 1.173 120.987 119.800 0.024 0.000 2.325 2 Q HA 0.641 5.055 4.340 0.123 0.000 0.262 2 Q C -1.043 174.975 176.000 0.031 0.000 0.968 2 Q CA -0.655 55.163 55.803 0.025 0.000 0.877 2 Q CB 0.974 29.732 28.738 0.032 0.000 1.253 2 Q HN 0.405 8.675 8.270 -0.000 0.000 0.448 3 I N 3.879 124.463 120.570 0.023 0.000 2.378 3 I HA 0.284 4.528 4.170 0.123 0.000 0.291 3 I C 0.343 176.475 176.117 0.026 0.000 0.992 3 I CA -0.726 60.591 61.300 0.027 0.000 1.154 3 I CB 1.877 39.883 38.000 0.010 0.000 1.315 3 I HN 0.682 8.892 8.210 -0.000 0.000 0.448 4 T N 3.656 118.245 114.554 0.059 0.000 2.874 4 T HA 0.497 4.921 4.350 0.123 0.000 0.281 4 T C 0.425 175.108 174.700 -0.027 0.000 0.994 4 T CA -0.691 61.441 62.100 0.053 0.000 1.015 4 T CB 1.432 70.447 68.868 0.245 0.000 1.028 4 T HN 0.458 8.698 8.240 -0.000 0.000 0.523 5 L N 0.039 121.130 121.223 -0.221 0.000 2.872 5 L HA 0.321 4.735 4.340 0.123 0.000 0.245 5 L C 0.917 177.606 176.870 -0.300 0.000 1.211 5 L CA -0.545 54.145 54.840 -0.249 0.000 1.013 5 L CB -0.310 41.585 42.059 -0.273 0.000 1.326 5 L HN 0.760 8.990 8.230 -0.000 0.000 0.525 6 W N 0.880 122.174 121.300 -0.010 0.000 2.425 6 W HA -0.007 4.728 4.660 0.125 0.000 0.277 6 W C 1.006 177.520 176.519 -0.010 0.000 1.231 6 W CA 0.277 57.616 57.345 -0.009 0.000 1.248 6 W CB 0.067 29.523 29.460 -0.006 0.000 1.117 6 W HN -0.016 8.164 8.180 -0.000 0.000 0.568 7 K N -0.009 120.490 120.400 0.164 0.000 2.350 7 K HA 0.426 4.820 4.320 0.123 0.000 0.241 7 K C -0.103 176.518 176.600 0.035 0.000 0.994 7 K CA -1.177 55.166 56.287 0.093 0.000 0.839 7 K CB 1.583 34.139 32.500 0.093 0.000 1.244 7 K HN -0.349 7.901 8.250 -0.000 0.000 0.443 8 R N 2.278 122.789 120.500 0.019 0.000 2.522 8 R HA 0.033 4.447 4.340 0.123 0.000 0.284 8 R C -1.962 174.339 176.300 0.001 0.000 1.032 8 R CA -1.056 55.044 56.100 -0.001 0.000 1.049 8 R CB -0.018 30.280 30.300 -0.002 0.000 0.956 8 R HN 0.320 8.590 8.270 -0.000 0.000 0.422 9 P HA 0.051 4.471 4.420 -0.000 0.000 0.244 9 P C -0.711 176.586 177.300 -0.005 0.000 1.769 9 P CA 0.267 63.362 63.100 -0.007 0.000 1.102 9 P CB 0.118 31.806 31.700 -0.021 0.000 1.937 10 L N 3.164 124.389 121.223 0.003 0.000 2.334 10 L HA 0.545 4.959 4.340 0.123 0.000 0.277 10 L C 0.839 177.713 176.870 0.007 0.000 1.075 10 L CA -0.836 54.005 54.840 0.002 0.000 0.804 10 L CB 1.713 43.774 42.059 0.004 0.000 1.174 10 L HN 0.129 8.359 8.230 -0.000 0.000 0.438 11 V N -1.008 118.910 119.914 0.006 0.000 3.130 11 V HA 0.612 4.806 4.120 0.123 0.000 0.310 11 V C -0.310 175.790 176.094 0.010 0.000 1.158 11 V CA -0.627 61.680 62.300 0.012 0.000 1.029 11 V CB 1.985 33.817 31.823 0.015 0.000 1.057 11 V HN 0.636 8.826 8.190 -0.000 0.000 0.436 12 T N 4.012 118.575 114.554 0.014 0.000 2.799 12 T HA 0.716 5.140 4.350 0.123 0.000 0.286 12 T C -0.056 174.651 174.700 0.012 0.000 0.973 12 T CA -0.026 62.080 62.100 0.010 0.000 1.035 12 T CB 0.607 69.481 68.868 0.010 0.000 0.932 12 T HN 0.940 9.180 8.240 -0.000 0.000 0.469 13 I N 0.288 120.861 120.570 0.005 0.000 2.846 13 I HA 0.763 5.006 4.170 0.123 0.000 0.307 13 I C -0.481 175.635 176.117 -0.002 0.000 1.053 13 I CA -1.346 59.957 61.300 0.005 0.000 1.050 13 I CB 2.224 40.224 38.000 0.001 0.000 1.239 13 I HN 0.352 8.562 8.210 -0.000 0.000 0.439 14 R N 4.705 125.204 120.500 -0.002 0.000 2.480 14 R HA 0.755 5.169 4.340 0.123 0.000 0.306 14 R C -1.782 174.510 176.300 -0.013 0.000 0.958 14 R CA -0.740 55.355 56.100 -0.008 0.000 0.861 14 R CB 2.123 32.419 30.300 -0.006 0.000 1.171 14 R HN 0.905 9.175 8.270 -0.000 0.000 0.445 15 I N 2.310 122.866 120.570 -0.023 0.000 2.680 15 I HA 0.312 4.556 4.170 0.123 0.000 0.291 15 I C 0.422 176.514 176.117 -0.042 0.000 1.244 15 I CA 0.213 61.493 61.300 -0.033 0.000 1.042 15 I CB 1.989 39.963 38.000 -0.043 0.000 1.277 15 I HN 0.861 9.071 8.210 -0.000 0.000 0.423 16 G N 4.359 113.134 108.800 -0.042 0.000 2.168 16 G HA2 -0.158 3.876 3.960 0.123 0.000 0.257 16 G HA3 -0.158 3.876 3.960 0.123 0.000 0.257 16 G C 1.047 175.929 174.900 -0.029 0.000 0.997 16 G CA 0.411 45.485 45.100 -0.043 0.000 0.708 16 G HN 2.170 10.460 8.290 -0.000 0.000 0.520 17 G N -1.563 107.223 108.800 -0.023 0.000 2.137 17 G HA2 -0.128 3.905 3.960 0.123 0.000 0.237 17 G HA3 -0.128 3.905 3.960 0.123 0.000 0.237 17 G C -0.004 174.885 174.900 -0.018 0.000 1.002 17 G CA 1.337 46.426 45.100 -0.017 0.000 0.702 17 G HN 1.421 9.711 8.290 -0.000 0.000 0.515 18 Q N -0.883 118.904 119.800 -0.022 0.000 2.377 18 Q HA 0.773 5.187 4.340 0.123 0.000 0.271 18 Q C -0.292 175.697 176.000 -0.019 0.000 1.077 18 Q CA -1.009 54.781 55.803 -0.022 0.000 0.820 18 Q CB 1.375 30.095 28.738 -0.029 0.000 1.347 18 Q HN 0.287 8.557 8.270 -0.000 0.000 0.444 19 L N 2.869 124.083 121.223 -0.015 0.000 2.309 19 L HA 0.615 5.029 4.340 0.123 0.000 0.282 19 L C -0.532 176.330 176.870 -0.013 0.000 1.036 19 L CA -0.407 54.426 54.840 -0.012 0.000 0.806 19 L CB 1.483 43.536 42.059 -0.008 0.000 1.220 19 L HN 0.603 8.833 8.230 -0.000 0.000 0.429 20 K N 1.782 122.176 120.400 -0.012 0.000 2.522 20 K HA 0.438 4.832 4.320 0.123 0.000 0.275 20 K C -1.435 175.160 176.600 -0.008 0.000 1.006 20 K CA -0.911 55.369 56.287 -0.012 0.000 0.890 20 K CB 2.711 35.200 32.500 -0.018 0.000 1.475 20 K HN 0.412 8.662 8.250 -0.000 0.000 0.441 21 E N 0.478 120.674 120.200 -0.008 0.000 2.179 21 E HA 0.653 5.076 4.350 0.123 0.000 0.275 21 E C -1.629 174.967 176.600 -0.007 0.000 0.945 21 E CA -0.637 55.760 56.400 -0.005 0.000 0.792 21 E CB 1.661 31.359 29.700 -0.004 0.000 1.125 21 E HN 0.610 8.970 8.360 -0.000 0.000 0.397 22 A N 3.405 126.222 122.820 -0.005 0.000 2.556 22 A HA 0.564 4.958 4.320 0.123 0.000 0.294 22 A C -1.872 175.707 177.584 -0.008 0.000 1.091 22 A CA -0.741 51.291 52.037 -0.008 0.000 0.704 22 A CB 1.274 20.269 19.000 -0.008 0.000 1.300 22 A HN 0.541 8.691 8.150 -0.000 0.000 0.406 23 L N 1.048 122.264 121.223 -0.012 0.000 2.295 23 L HA 0.564 4.977 4.340 0.123 0.000 0.285 23 L C -0.785 176.074 176.870 -0.017 0.000 1.035 23 L CA -0.323 54.508 54.840 -0.015 0.000 0.806 23 L CB 0.966 43.014 42.059 -0.018 0.000 1.214 23 L HN 0.604 8.834 8.230 -0.000 0.000 0.426 24 L N 4.850 126.062 121.223 -0.019 0.000 2.385 24 L HA 0.256 4.670 4.340 0.123 0.000 0.281 24 L C -0.572 176.281 176.870 -0.029 0.000 1.106 24 L CA -0.020 54.806 54.840 -0.023 0.000 0.856 24 L CB 0.331 42.376 42.059 -0.024 0.000 1.186 24 L HN 0.596 8.826 8.230 -0.000 0.000 0.453 25 D N 1.880 122.263 120.400 -0.028 0.000 2.454 25 D HA 0.111 4.825 4.640 0.123 0.000 0.247 25 D C 1.128 177.408 176.300 -0.032 0.000 1.129 25 D CA -0.420 53.560 54.000 -0.033 0.000 0.877 25 D CB 1.448 42.229 40.800 -0.032 0.000 1.082 25 D HN 0.549 8.919 8.370 -0.000 0.000 0.537 26 T N -0.229 114.303 114.554 -0.037 0.000 3.072 26 T HA 0.054 4.478 4.350 0.123 0.000 0.266 26 T C 1.681 176.361 174.700 -0.034 0.000 1.127 26 T CA 0.649 62.729 62.100 -0.033 0.000 1.107 26 T CB 0.118 68.965 68.868 -0.035 0.000 0.910 26 T HN 0.295 8.535 8.240 -0.000 0.000 0.513 27 G N 0.670 109.446 108.800 -0.039 0.000 2.880 27 G HA2 0.489 4.522 3.960 0.123 0.000 0.209 27 G HA3 0.489 4.522 3.960 0.123 0.000 0.209 27 G C 0.507 175.384 174.900 -0.038 0.000 1.157 27 G CA 0.036 45.112 45.100 -0.040 0.000 0.779 27 G HN 0.797 9.087 8.290 -0.000 0.000 0.539 28 A N 0.599 123.398 122.820 -0.035 0.000 2.260 28 A HA 0.505 4.899 4.320 0.123 0.000 0.308 28 A C 0.752 178.321 177.584 -0.025 0.000 1.254 28 A CA -0.457 51.559 52.037 -0.034 0.000 0.874 28 A CB 0.713 19.694 19.000 -0.032 0.000 1.153 28 A HN 0.073 8.223 8.150 -0.000 0.000 0.527 29 D N 1.053 121.438 120.400 -0.024 0.000 2.144 29 D HA -0.047 4.666 4.640 0.123 0.000 0.200 29 D C 0.038 176.333 176.300 -0.008 0.000 0.978 29 D CA 1.447 55.438 54.000 -0.014 0.000 0.833 29 D CB 0.289 41.083 40.800 -0.011 0.000 0.961 29 D HN 0.621 8.991 8.370 -0.000 0.000 0.470 30 D N -0.480 119.914 120.400 -0.009 0.000 2.497 30 D HA 0.265 4.979 4.640 0.123 0.000 0.243 30 D C -0.355 175.944 176.300 -0.003 0.000 1.039 30 D CA -0.329 53.670 54.000 -0.001 0.000 1.052 30 D CB 1.612 42.416 40.800 0.006 0.000 1.344 30 D HN -0.272 8.098 8.370 -0.000 0.000 0.553 31 T N 0.510 115.067 114.554 0.006 0.000 2.767 31 T HA 0.430 4.854 4.350 0.123 0.000 0.284 31 T C -0.541 174.164 174.700 0.009 0.000 0.973 31 T CA -0.477 61.626 62.100 0.004 0.000 0.996 31 T CB 1.088 69.962 68.868 0.009 0.000 0.927 31 T HN 0.106 8.346 8.240 -0.000 0.000 0.456 32 V N 6.239 126.153 119.914 -0.001 0.000 2.577 32 V HA 0.656 4.850 4.120 0.123 0.000 0.303 32 V C -1.311 174.777 176.094 -0.009 0.000 1.042 32 V CA -0.790 61.510 62.300 -0.001 0.000 0.872 32 V CB 1.261 33.079 31.823 -0.009 0.000 0.998 32 V HN 0.772 8.962 8.190 -0.000 0.000 0.423 33 L N 5.191 126.408 121.223 -0.010 0.000 2.322 33 L HA 0.635 5.049 4.340 0.123 0.000 0.269 33 L C 0.389 177.243 176.870 -0.027 0.000 1.012 33 L CA -0.894 53.933 54.840 -0.021 0.000 0.815 33 L CB 1.874 43.915 42.059 -0.031 0.000 1.295 33 L HN 0.807 9.037 8.230 -0.000 0.000 0.438 34 E N 0.521 120.703 120.200 -0.030 0.000 2.438 34 E HA 0.032 4.456 4.350 0.123 0.000 0.261 34 E C -0.788 175.787 176.600 -0.041 0.000 1.103 34 E CA -0.518 55.862 56.400 -0.032 0.000 0.959 34 E CB 0.452 30.135 29.700 -0.029 0.000 0.958 34 E HN 0.465 8.825 8.360 -0.000 0.000 0.447 35 E N 1.633 121.807 120.200 -0.044 0.000 2.452 35 E HA 0.091 4.514 4.350 0.123 0.000 0.261 35 E C 0.097 176.663 176.600 -0.057 0.000 0.987 35 E CA 0.612 56.979 56.400 -0.056 0.000 0.926 35 E CB 0.294 29.960 29.700 -0.056 0.000 0.934 35 E HN 0.473 8.833 8.360 -0.000 0.000 0.452 36 M N 0.466 120.023 119.600 -0.071 0.000 2.895 36 M HA 0.386 4.940 4.480 0.123 0.000 0.271 36 M C -1.651 174.593 176.300 -0.093 0.000 1.174 36 M CA -1.126 54.129 55.300 -0.074 0.000 0.816 36 M CB 1.452 34.004 32.600 -0.080 0.000 1.647 36 M HN 0.014 8.304 8.290 -0.000 0.000 0.506 37 N N 1.791 120.443 118.700 -0.080 0.000 2.434 37 N HA 0.645 5.459 4.740 0.123 0.000 0.272 37 N C -1.584 173.840 175.510 -0.144 0.000 1.040 37 N CA -0.136 52.871 53.050 -0.073 0.000 0.956 37 N CB 1.585 40.057 38.487 -0.024 0.000 1.108 37 N HN 0.554 8.934 8.380 -0.000 0.000 0.481 38 L N 3.705 124.784 121.223 -0.241 0.000 2.362 38 L HA 0.474 4.888 4.340 0.123 0.000 0.275 38 L C -1.931 174.859 176.870 -0.133 0.000 0.998 38 L CA -1.775 52.836 54.840 -0.382 0.000 0.820 38 L CB 2.404 43.854 42.059 -1.016 0.000 1.270 38 L HN 0.273 8.503 8.230 -0.000 0.000 0.415 39 P HA 0.346 4.766 4.420 -0.000 0.000 0.272 39 P C 0.039 177.441 177.300 0.170 0.000 1.230 39 P CA 0.320 63.464 63.100 0.073 0.000 0.788 39 P CB 1.255 32.977 31.700 0.035 0.000 0.949 40 G N 0.155 109.076 108.800 0.201 0.000 2.566 40 G HA2 -0.085 3.949 3.960 0.123 0.000 0.599 40 G HA3 -0.085 3.949 3.960 0.123 0.000 0.599 40 G C -1.111 173.953 174.900 0.274 0.000 1.292 40 G CA -0.651 44.583 45.100 0.224 0.000 0.922 40 G HN 0.841 9.131 8.290 -0.000 0.000 0.514 41 R N -0.116 120.481 120.500 0.161 0.000 2.486 41 R HA 0.681 5.094 4.340 0.123 0.000 0.286 41 R C 0.130 176.409 176.300 -0.035 0.000 0.999 41 R CA -0.718 55.395 56.100 0.022 0.000 0.993 41 R CB 0.725 30.984 30.300 -0.068 0.000 1.084 41 R HN 0.949 9.219 8.270 -0.000 0.000 0.487 42 W N 2.907 124.038 121.300 -0.281 0.000 2.864 42 W HA 0.470 5.196 4.660 0.110 0.000 0.343 42 W C -1.649 174.711 176.519 -0.265 0.000 1.109 42 W CA -1.190 55.850 57.345 -0.508 0.000 1.192 42 W CB 0.702 29.572 29.460 -0.984 0.000 1.426 42 W HN 0.537 8.717 8.180 -0.000 0.000 0.529 43 K N 1.368 121.803 120.400 0.059 0.000 2.324 43 K HA 0.601 4.995 4.320 0.123 0.000 0.253 43 K C -2.928 173.821 176.600 0.247 0.000 0.932 43 K CA -1.960 54.334 56.287 0.013 0.000 0.799 43 K CB 2.303 34.785 32.500 -0.031 0.000 1.154 43 K HN -0.054 8.196 8.250 -0.000 0.000 0.425 44 P HA 0.069 4.489 4.420 -0.000 0.000 0.268 44 P C -1.192 176.191 177.300 0.139 0.000 1.204 44 P CA -0.145 63.120 63.100 0.274 0.000 0.768 44 P CB 0.667 32.500 31.700 0.222 0.000 0.842 45 K N 2.418 122.889 120.400 0.117 0.000 2.555 45 K HA 0.643 5.037 4.320 0.123 0.000 0.279 45 K C -1.503 175.149 176.600 0.088 0.000 0.986 45 K CA -0.742 55.597 56.287 0.087 0.000 0.880 45 K CB 1.558 34.103 32.500 0.075 0.000 1.474 45 K HN 0.346 8.596 8.250 -0.000 0.000 0.433 46 M N 4.100 123.762 119.600 0.104 0.000 2.327 46 M HA 0.464 5.018 4.480 0.123 0.000 0.298 46 M C -0.729 175.678 176.300 0.179 0.000 1.065 46 M CA -0.905 54.484 55.300 0.149 0.000 0.916 46 M CB 1.842 34.552 32.600 0.182 0.000 1.630 46 M HN 0.566 8.856 8.290 -0.000 0.000 0.442 47 I N -0.809 119.835 120.570 0.123 0.000 2.892 47 I HA 1.074 5.318 4.170 0.123 0.000 0.306 47 I C -0.343 175.621 176.117 -0.256 0.000 1.078 47 I CA -0.798 60.502 61.300 -0.001 0.000 1.032 47 I CB 2.303 40.280 38.000 -0.037 0.000 1.229 47 I HN 0.669 8.879 8.210 -0.000 0.000 0.435 48 G N 1.144 109.570 108.800 -0.624 0.000 2.605 48 G HA2 0.818 4.852 3.960 0.123 0.000 0.296 48 G HA3 0.818 4.852 3.960 0.123 0.000 0.296 48 G C -0.894 173.647 174.900 -0.597 0.000 1.304 48 G CA -0.486 43.902 45.100 -1.187 0.000 0.941 48 G HN 1.144 9.434 8.290 -0.000 0.000 0.475 49 G N -0.918 107.607 108.800 -0.459 0.000 2.694 49 G HA2 0.409 4.443 3.960 0.123 0.000 0.246 49 G HA3 0.409 4.443 3.960 0.123 0.000 0.246 49 G C 0.760 175.562 174.900 -0.164 0.000 1.205 49 G CA -0.254 44.701 45.100 -0.242 0.000 0.891 49 G HN 0.440 8.730 8.290 -0.000 0.000 0.515 50 I N 1.414 121.923 120.570 -0.102 0.000 2.065 50 I HA -0.179 4.064 4.170 0.123 0.000 0.236 50 I C 2.761 178.851 176.117 -0.045 0.000 1.028 50 I CA 2.538 63.801 61.300 -0.062 0.000 1.299 50 I CB -1.428 36.544 38.000 -0.048 0.000 1.015 50 I HN 0.584 8.794 8.210 -0.000 0.000 0.396 51 G N -0.334 108.440 108.800 -0.043 0.000 3.210 51 G HA2 0.393 4.427 3.960 0.123 0.000 0.220 51 G HA3 0.393 4.427 3.960 0.123 0.000 0.220 51 G C 0.786 175.686 174.900 0.001 0.000 1.200 51 G CA 0.690 45.779 45.100 -0.017 0.000 0.834 51 G HN 0.893 9.183 8.290 -0.000 0.000 0.524 52 G N -0.821 107.967 108.800 -0.019 0.000 2.396 52 G HA2 0.029 4.063 3.960 0.123 0.000 0.254 52 G HA3 0.029 4.063 3.960 0.123 0.000 0.254 52 G C -0.777 174.086 174.900 -0.062 0.000 1.248 52 G CA -1.034 44.102 45.100 0.060 0.000 1.033 52 G HN 0.206 8.496 8.290 -0.000 0.000 0.502 53 F N 0.914 120.863 119.950 -0.001 0.000 2.425 53 F HA 0.805 5.337 4.527 0.009 0.000 0.331 53 F C 1.152 176.952 175.800 -0.000 0.000 1.085 53 F CA -0.265 57.735 58.000 0.000 0.000 1.028 53 F CB 1.619 40.620 39.000 0.002 0.000 1.177 53 F HN 0.656 8.956 8.300 -0.000 0.000 0.487 54 I N -1.163 119.486 120.570 0.132 0.000 3.042 54 I HA 0.608 4.852 4.170 0.123 0.000 0.310 54 I C -1.404 174.764 176.117 0.084 0.000 1.117 54 I CA -1.244 60.104 61.300 0.080 0.000 1.003 54 I CB 2.469 40.483 38.000 0.022 0.000 1.228 54 I HN 0.375 8.585 8.210 -0.000 0.000 0.443 55 K N 3.341 123.775 120.400 0.057 0.000 2.211 55 K HA 0.635 5.029 4.320 0.123 0.000 0.275 55 K C -0.648 175.961 176.600 0.014 0.000 1.024 55 K CA -0.678 55.638 56.287 0.049 0.000 0.887 55 K CB 2.039 34.565 32.500 0.045 0.000 1.084 55 K HN 0.582 8.832 8.250 -0.000 0.000 0.463 56 V N -0.114 119.810 119.914 0.018 0.000 3.126 56 V HA 0.590 4.784 4.120 0.123 0.000 0.314 56 V C -0.667 175.408 176.094 -0.033 0.000 1.138 56 V CA -1.350 60.939 62.300 -0.018 0.000 1.034 56 V CB 1.884 33.710 31.823 0.005 0.000 1.075 56 V HN 0.666 8.856 8.190 -0.000 0.000 0.442 57 R N 1.329 121.762 120.500 -0.112 0.000 2.346 57 R HA 0.525 4.939 4.340 0.123 0.000 0.311 57 R C -0.745 175.532 176.300 -0.039 0.000 0.983 57 R CA -0.473 55.522 56.100 -0.175 0.000 0.880 57 R CB 1.820 31.729 30.300 -0.651 0.000 1.100 57 R HN 0.891 9.161 8.270 -0.000 0.000 0.453 58 Q N 3.201 123.004 119.800 0.005 0.000 2.325 58 Q HA 0.245 4.659 4.340 0.123 0.000 0.262 58 Q C -1.541 174.424 176.000 -0.059 0.000 0.968 58 Q CA -0.551 55.269 55.803 0.028 0.000 0.877 58 Q CB 0.877 29.648 28.738 0.055 0.000 1.253 58 Q HN 0.526 8.796 8.270 -0.000 0.000 0.448 59 Y N 2.288 122.653 120.300 0.107 0.000 2.352 59 Y HA 0.329 4.954 4.550 0.125 0.000 0.339 59 Y C -0.080 175.861 175.900 0.068 0.000 0.992 59 Y CA -0.710 57.452 58.100 0.104 0.000 1.100 59 Y CB 1.476 39.986 38.460 0.083 0.000 1.192 59 Y HN 0.567 8.847 8.280 -0.000 0.000 0.458 60 D N 2.644 123.159 120.400 0.191 0.000 2.277 60 D HA 0.120 4.834 4.640 0.123 0.000 0.250 60 D C -0.303 176.062 176.300 0.109 0.000 1.032 60 D CA -0.315 53.758 54.000 0.121 0.000 0.947 60 D CB 1.161 42.007 40.800 0.078 0.000 1.159 60 D HN 0.481 8.851 8.370 -0.000 0.000 0.460 61 Q N 0.285 120.130 119.800 0.076 0.000 2.423 61 Q HA -0.176 4.238 4.340 0.123 0.000 0.332 61 Q C -0.474 175.561 176.000 0.058 0.000 1.355 61 Q CA 0.703 56.541 55.803 0.059 0.000 0.947 61 Q CB -1.208 27.560 28.738 0.049 0.000 1.189 61 Q HN 0.394 8.664 8.270 -0.000 0.000 0.418 62 I N 1.180 121.785 120.570 0.059 0.000 2.353 62 I HA 0.292 4.536 4.170 0.123 0.000 0.293 62 I C -1.908 174.222 176.117 0.022 0.000 0.992 62 I CA -2.454 58.868 61.300 0.037 0.000 1.268 62 I CB 1.041 39.056 38.000 0.026 0.000 1.387 62 I HN -0.098 8.112 8.210 -0.000 0.000 0.478 63 P HA 0.472 4.892 4.420 -0.000 0.000 0.286 63 P C -0.609 176.693 177.300 0.003 0.000 1.269 63 P CA -0.256 62.850 63.100 0.010 0.000 0.787 63 P CB 1.259 32.965 31.700 0.008 0.000 0.920 64 I N 1.057 121.632 120.570 0.008 0.000 2.656 64 I HA 0.348 4.592 4.170 0.123 0.000 0.292 64 I C -1.033 175.094 176.117 0.016 0.000 1.144 64 I CA -0.933 60.371 61.300 0.006 0.000 1.038 64 I CB 2.243 40.245 38.000 0.003 0.000 1.244 64 I HN 0.187 8.397 8.210 -0.000 0.000 0.420 65 E N 7.267 127.475 120.200 0.014 0.000 2.134 65 E HA 0.498 4.921 4.350 0.123 0.000 0.278 65 E C -1.293 175.328 176.600 0.035 0.000 0.959 65 E CA -0.616 55.799 56.400 0.024 0.000 0.783 65 E CB 1.309 31.015 29.700 0.010 0.000 1.095 65 E HN 0.505 8.865 8.360 -0.000 0.000 0.399 66 I N 4.657 125.266 120.570 0.065 0.000 2.371 66 I HA 0.159 4.403 4.170 0.123 0.000 0.282 66 I C -0.116 176.075 176.117 0.123 0.000 1.031 66 I CA -0.659 60.683 61.300 0.070 0.000 1.180 66 I CB 1.219 39.250 38.000 0.053 0.000 1.336 66 I HN 0.733 8.943 8.210 -0.000 0.000 0.467 67 C N 5.578 124.932 119.300 0.089 0.000 4.235 67 C HA -0.190 4.344 4.460 0.123 0.000 0.301 67 C C 1.637 176.716 174.990 0.148 0.000 1.409 67 C CA 0.853 59.937 59.018 0.110 0.000 2.024 67 C CB -2.179 25.632 27.740 0.118 0.000 1.286 67 C HN 1.282 9.512 8.230 -0.000 0.000 0.746 68 G N -1.012 107.820 108.800 0.053 0.000 2.241 68 G HA2 -0.202 3.832 3.960 0.123 0.000 0.244 68 G HA3 -0.202 3.832 3.960 0.123 0.000 0.244 68 G C -0.102 174.679 174.900 -0.198 0.000 0.998 68 G CA 0.480 45.531 45.100 -0.081 0.000 0.621 68 G HN 0.964 9.254 8.290 -0.000 0.000 0.519 69 H N 1.282 120.353 119.070 0.002 0.000 2.489 69 H HA 0.418 5.048 4.556 0.123 0.000 0.322 69 H C 0.130 175.459 175.328 0.002 0.000 1.091 69 H CA -0.296 55.753 56.048 0.002 0.000 1.291 69 H CB 1.094 30.858 29.762 0.003 0.000 1.436 69 H HN 0.228 8.508 8.280 -0.000 0.000 0.480 70 K N 1.624 122.072 120.400 0.081 0.000 2.218 70 K HA 0.588 4.982 4.320 0.123 0.000 0.276 70 K C -0.441 176.192 176.600 0.055 0.000 1.022 70 K CA -0.474 55.843 56.287 0.051 0.000 0.946 70 K CB 1.287 33.801 32.500 0.024 0.000 1.000 70 K HN 0.638 8.888 8.250 -0.000 0.000 0.468 71 A N 2.979 125.823 122.820 0.040 0.000 2.572 71 A HA 0.717 5.110 4.320 0.123 0.000 0.295 71 A C -1.230 176.369 177.584 0.026 0.000 1.072 71 A CA -0.804 51.253 52.037 0.033 0.000 0.691 71 A CB 1.067 20.086 19.000 0.032 0.000 1.291 71 A HN 0.668 8.818 8.150 -0.000 0.000 0.404 72 I N 1.360 121.945 120.570 0.025 0.000 2.529 72 I HA 0.621 4.864 4.170 0.123 0.000 0.284 72 I C 0.368 176.502 176.117 0.029 0.000 1.088 72 I CA -0.147 61.168 61.300 0.026 0.000 1.062 72 I CB 1.976 39.991 38.000 0.024 0.000 1.218 72 I HN 0.977 9.187 8.210 -0.000 0.000 0.442 73 G N 3.173 111.993 108.800 0.033 0.000 2.650 73 G HA2 0.408 4.442 3.960 0.123 0.000 0.310 73 G HA3 0.408 4.442 3.960 0.123 0.000 0.310 73 G C -1.196 173.734 174.900 0.051 0.000 1.270 73 G CA -0.415 44.707 45.100 0.037 0.000 0.810 73 G HN 0.257 8.547 8.290 -0.000 0.000 0.493 74 T N 0.435 115.021 114.554 0.053 0.000 2.851 74 T HA 0.489 4.913 4.350 0.123 0.000 0.298 74 T C -0.227 174.517 174.700 0.073 0.000 0.977 74 T CA 0.126 62.269 62.100 0.071 0.000 1.126 74 T CB 1.160 70.064 68.868 0.061 0.000 0.916 74 T HN 0.461 8.701 8.240 -0.000 0.000 0.529 75 V N 5.260 125.239 119.914 0.108 0.000 2.588 75 V HA 0.461 4.655 4.120 0.123 0.000 0.304 75 V C -0.255 175.930 176.094 0.151 0.000 1.042 75 V CA -0.880 61.478 62.300 0.097 0.000 0.877 75 V CB 1.678 33.539 31.823 0.063 0.000 0.996 75 V HN 0.707 8.897 8.190 -0.000 0.000 0.425 76 L N 4.978 126.260 121.223 0.098 0.000 2.317 76 L HA 0.747 5.161 4.340 0.123 0.000 0.281 76 L C -0.704 176.210 176.870 0.074 0.000 1.024 76 L CA -0.817 54.081 54.840 0.098 0.000 0.810 76 L CB 1.932 44.022 42.059 0.052 0.000 1.240 76 L HN 0.326 8.556 8.230 -0.000 0.000 0.427 77 V N 1.694 121.657 119.914 0.082 0.000 2.588 77 V HA 0.948 5.142 4.120 0.123 0.000 0.304 77 V C 0.255 176.332 176.094 -0.029 0.000 1.042 77 V CA -0.226 62.089 62.300 0.025 0.000 0.877 77 V CB 1.519 33.370 31.823 0.048 0.000 0.996 77 V HN 1.002 9.192 8.190 -0.000 0.000 0.425 78 G N 4.609 113.387 108.800 -0.037 0.000 2.427 78 G HA2 0.439 4.473 3.960 0.123 0.000 0.306 78 G HA3 0.439 4.473 3.960 0.123 0.000 0.306 78 G C -3.098 171.780 174.900 -0.037 0.000 1.280 78 G CA -0.538 44.533 45.100 -0.048 0.000 0.837 78 G HN 0.393 8.683 8.290 -0.000 0.000 0.482 79 P HA 0.149 4.569 4.420 -0.000 0.000 0.237 79 P C 0.221 177.509 177.300 -0.021 0.000 1.701 79 P CA 0.524 63.610 63.100 -0.023 0.000 0.955 79 P CB -0.320 31.370 31.700 -0.017 0.000 1.937 80 T N 1.454 115.994 114.554 -0.023 0.000 2.909 80 T HA 0.320 4.744 4.350 0.123 0.000 0.289 80 T C -1.415 173.272 174.700 -0.022 0.000 1.005 80 T CA -1.946 60.140 62.100 -0.023 0.000 1.084 80 T CB 0.770 69.623 68.868 -0.024 0.000 0.975 80 T HN -0.019 8.221 8.240 -0.000 0.000 0.509 81 P HA 0.131 4.551 4.420 -0.000 0.000 0.221 81 P C 0.215 177.504 177.300 -0.018 0.000 1.150 81 P CA 0.662 63.750 63.100 -0.019 0.000 0.800 81 P CB 0.275 31.963 31.700 -0.019 0.000 0.787 82 T N -1.642 112.900 114.554 -0.020 0.000 2.840 82 T HA 0.265 4.689 4.350 0.123 0.000 0.317 82 T C -1.427 173.261 174.700 -0.020 0.000 1.401 82 T CA -0.940 61.148 62.100 -0.019 0.000 1.028 82 T CB 0.407 69.265 68.868 -0.018 0.000 1.317 82 T HN -0.325 7.915 8.240 -0.000 0.000 0.495 83 N N 1.816 120.505 118.700 -0.018 0.000 2.497 83 N HA 0.393 5.207 4.740 0.123 0.000 0.268 83 N C -0.191 175.309 175.510 -0.017 0.000 1.171 83 N CA -0.010 53.029 53.050 -0.018 0.000 0.948 83 N CB 1.217 39.693 38.487 -0.017 0.000 1.069 83 N HN 0.651 9.031 8.380 -0.000 0.000 0.460 84 V N 0.071 119.974 119.914 -0.017 0.000 2.638 84 V HA 0.519 4.713 4.120 0.123 0.000 0.306 84 V C -0.485 175.600 176.094 -0.014 0.000 1.052 84 V CA -1.001 61.288 62.300 -0.018 0.000 0.885 84 V CB 1.935 33.745 31.823 -0.023 0.000 0.999 84 V HN 0.277 8.467 8.190 -0.000 0.000 0.424 85 I N 4.918 125.480 120.570 -0.014 0.000 2.297 85 I HA 0.610 4.854 4.170 0.123 0.000 0.291 85 I C 1.093 177.202 176.117 -0.013 0.000 1.033 85 I CA 0.362 61.656 61.300 -0.010 0.000 1.253 85 I CB 0.723 38.717 38.000 -0.009 0.000 1.396 85 I HN 0.960 9.170 8.210 -0.000 0.000 0.476 86 G N 5.746 114.540 108.800 -0.010 0.000 2.537 86 G HA2 0.345 4.379 3.960 0.123 0.000 0.297 86 G HA3 0.345 4.379 3.960 0.123 0.000 0.297 86 G C 0.899 175.793 174.900 -0.010 0.000 1.310 86 G CA -0.512 44.581 45.100 -0.012 0.000 1.027 86 G HN 0.579 8.869 8.290 -0.000 0.000 0.505 87 R N 0.114 120.608 120.500 -0.010 0.000 2.159 87 R HA -0.136 4.278 4.340 0.123 0.000 0.237 87 R C 2.445 178.744 176.300 -0.002 0.000 1.131 87 R CA 1.441 57.536 56.100 -0.008 0.000 0.982 87 R CB -0.167 30.128 30.300 -0.008 0.000 0.868 87 R HN 0.713 8.983 8.270 -0.000 0.000 0.453 88 N N 1.222 119.923 118.700 0.002 0.000 2.149 88 N HA -0.202 4.612 4.740 0.123 0.000 0.188 88 N C 1.604 177.118 175.510 0.008 0.000 1.019 88 N CA 1.513 54.567 53.050 0.007 0.000 0.857 88 N CB -0.343 38.152 38.487 0.013 0.000 0.997 88 N HN 0.294 8.674 8.380 -0.000 0.000 0.426 89 L N -0.121 121.105 121.223 0.005 0.000 2.298 89 L HA 0.191 4.604 4.340 0.123 0.000 0.209 89 L C 2.499 179.368 176.870 -0.002 0.000 1.084 89 L CA 0.071 54.914 54.840 0.006 0.000 0.816 89 L CB -0.216 41.848 42.059 0.008 0.000 0.967 89 L HN 0.002 8.232 8.230 -0.000 0.000 0.460 90 L N 0.161 121.378 121.223 -0.009 0.000 2.083 90 L HA -0.186 4.228 4.340 0.123 0.000 0.209 90 L C 2.837 179.696 176.870 -0.019 0.000 1.083 90 L CA 1.919 56.748 54.840 -0.020 0.000 0.752 90 L CB -0.996 41.050 42.059 -0.021 0.000 0.899 90 L HN 0.448 8.678 8.230 -0.000 0.000 0.433 91 T N -3.456 111.093 114.554 -0.010 0.000 2.821 91 T HA -0.230 4.194 4.350 0.123 0.000 0.267 91 T C 1.767 176.465 174.700 -0.003 0.000 1.046 91 T CA 0.987 63.083 62.100 -0.006 0.000 1.139 91 T CB -0.294 68.574 68.868 -0.001 0.000 0.871 91 T HN 0.371 8.611 8.240 -0.000 0.000 0.454 92 Q N 0.935 120.736 119.800 0.002 0.000 2.224 92 Q HA 0.072 4.486 4.340 0.123 0.000 0.203 92 Q C 2.234 178.240 176.000 0.011 0.000 0.970 92 Q CA 1.325 57.134 55.803 0.010 0.000 0.865 92 Q CB -0.433 28.316 28.738 0.017 0.000 0.922 92 Q HN 0.863 9.133 8.270 -0.000 0.000 0.445 93 I N -4.175 116.391 120.570 -0.007 0.000 3.861 93 I HA 0.379 4.623 4.170 0.123 0.000 0.329 93 I C 0.742 176.818 176.117 -0.068 0.000 1.321 93 I CA 0.333 61.615 61.300 -0.029 0.000 1.126 93 I CB -0.015 37.941 38.000 -0.072 0.000 1.018 93 I HN 0.095 8.305 8.210 -0.000 0.000 0.407 94 G N 1.499 110.277 108.800 -0.037 0.000 2.198 94 G HA2 -0.304 3.730 3.960 0.123 0.000 0.257 94 G HA3 -0.304 3.730 3.960 0.123 0.000 0.257 94 G C 0.173 175.043 174.900 -0.051 0.000 1.042 94 G CA 0.121 45.200 45.100 -0.035 0.000 0.791 94 G HN 0.598 8.888 8.290 -0.000 0.000 0.502 95 C N 1.626 120.893 119.300 -0.054 0.000 2.527 95 C HA 0.828 5.362 4.460 0.123 0.000 0.396 95 C C 1.143 176.117 174.990 -0.026 0.000 1.289 95 C CA 0.787 59.774 59.018 -0.052 0.000 2.047 95 C CB -0.207 27.500 27.740 -0.055 0.000 2.568 95 C HN 1.125 9.355 8.230 -0.000 0.000 0.573 96 T N 4.446 118.990 114.554 -0.018 0.000 2.883 96 T HA 0.572 4.996 4.350 0.123 0.000 0.296 96 T C -0.939 173.770 174.700 0.016 0.000 1.117 96 T CA -0.807 61.294 62.100 0.001 0.000 1.006 96 T CB 0.955 69.825 68.868 0.004 0.000 1.191 96 T HN 0.602 8.842 8.240 -0.000 0.000 0.508 97 L N 2.043 123.290 121.223 0.041 0.000 2.307 97 L HA 0.570 4.984 4.340 0.123 0.000 0.282 97 L C -0.204 176.748 176.870 0.137 0.000 1.051 97 L CA -0.882 54.004 54.840 0.077 0.000 0.804 97 L CB 1.104 43.213 42.059 0.082 0.000 1.197 97 L HN 0.701 8.931 8.230 -0.000 0.000 0.431 98 N N 3.884 122.683 118.700 0.165 0.000 2.260 98 N HA 0.653 5.467 4.740 0.123 0.000 0.293 98 N C -1.209 174.478 175.510 0.295 0.000 1.058 98 N CA -0.275 52.872 53.050 0.162 0.000 0.824 98 N CB 2.889 41.411 38.487 0.059 0.000 1.551 98 N HN 0.404 8.784 8.380 -0.000 0.000 0.475 99 F N 0.000 119.940 119.950 -0.017 0.000 2.286 99 F HA 0.000 4.601 4.527 0.124 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 99 F HN 0.000 8.300 8.300 -0.000 0.000 0.574