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 1htf_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL 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 0.000 177.322 177.300 0.036 0.000 1.155 1 P CA 0.000 63.133 63.100 0.054 0.000 0.800 1 P CB 0.000 31.729 31.700 0.049 0.000 0.726 2 Q N 0.459 120.281 119.800 0.037 0.000 2.256 2 Q HA 0.708 5.119 4.340 0.117 0.000 0.257 2 Q C -1.041 174.981 176.000 0.037 0.000 0.936 2 Q CA -0.694 55.130 55.803 0.035 0.000 0.903 2 Q CB 1.061 29.823 28.738 0.040 0.000 1.263 2 Q HN 0.372 8.642 8.270 -0.000 0.000 0.440 3 I N 3.614 124.202 120.570 0.030 0.000 2.439 3 I HA 0.258 4.499 4.170 0.117 0.000 0.285 3 I C 0.100 176.235 176.117 0.029 0.000 1.021 3 I CA -0.740 60.578 61.300 0.030 0.000 1.091 3 I CB 1.950 39.956 38.000 0.010 0.000 1.242 3 I HN 0.695 8.905 8.210 -0.000 0.000 0.439 4 T N 3.279 117.872 114.554 0.065 0.000 2.847 4 T HA 0.546 4.966 4.350 0.117 0.000 0.279 4 T C 0.410 175.088 174.700 -0.036 0.000 0.984 4 T CA -0.617 61.507 62.100 0.040 0.000 0.988 4 T CB 1.641 70.635 68.868 0.210 0.000 1.040 4 T HN 0.477 8.717 8.240 -0.000 0.000 0.528 5 L N -0.203 120.867 121.223 -0.255 0.000 3.014 5 L HA 0.325 4.735 4.340 0.117 0.000 0.263 5 L C 1.024 177.705 176.870 -0.314 0.000 1.207 5 L CA -0.575 54.114 54.840 -0.251 0.000 1.017 5 L CB -0.185 41.711 42.059 -0.271 0.000 1.360 5 L HN 0.759 8.989 8.230 -0.000 0.000 0.560 6 W N 0.111 121.404 121.300 -0.011 0.000 2.374 6 W HA -0.076 4.655 4.660 0.118 0.000 0.288 6 W C 1.481 177.994 176.519 -0.011 0.000 1.218 6 W CA 0.357 57.696 57.345 -0.011 0.000 1.245 6 W CB -0.084 29.371 29.460 -0.007 0.000 1.126 6 W HN 0.147 8.327 8.180 -0.000 0.000 0.545 7 Q N 0.302 120.203 119.800 0.169 0.000 2.195 7 Q HA 0.337 4.747 4.340 0.117 0.000 0.250 7 Q C -0.003 176.011 176.000 0.023 0.000 0.988 7 Q CA -0.969 54.885 55.803 0.085 0.000 0.911 7 Q CB 0.988 29.776 28.738 0.084 0.000 1.258 7 Q HN 0.008 8.278 8.270 -0.000 0.000 0.475 8 R N 2.136 122.642 120.500 0.011 0.000 2.522 8 R HA 0.081 4.492 4.340 0.117 0.000 0.284 8 R C -1.811 174.486 176.300 -0.005 0.000 1.032 8 R CA -0.960 55.135 56.100 -0.008 0.000 1.049 8 R CB -0.058 30.237 30.300 -0.008 0.000 0.956 8 R HN 0.261 8.531 8.270 -0.000 0.000 0.422 9 P HA 0.052 4.472 4.420 -0.000 0.000 0.237 9 P C -0.937 176.353 177.300 -0.016 0.000 1.788 9 P CA -0.143 62.948 63.100 -0.016 0.000 1.061 9 P CB 0.188 31.872 31.700 -0.027 0.000 1.967 10 L N 2.662 123.879 121.223 -0.009 0.000 2.326 10 L HA 0.355 4.766 4.340 0.117 0.000 0.278 10 L C 0.532 177.396 176.870 -0.009 0.000 1.092 10 L CA -0.173 54.661 54.840 -0.010 0.000 0.810 10 L CB 1.494 43.550 42.059 -0.006 0.000 1.153 10 L HN 0.050 8.280 8.230 -0.000 0.000 0.439 11 V N 1.713 121.619 119.914 -0.014 0.000 3.040 11 V HA 0.509 4.699 4.120 0.117 0.000 0.312 11 V C -0.324 175.765 176.094 -0.009 0.000 1.115 11 V CA -0.628 61.664 62.300 -0.012 0.000 0.998 11 V CB 2.893 34.701 31.823 -0.025 0.000 1.042 11 V HN 0.817 9.007 8.190 -0.000 0.000 0.433 12 T N 5.823 120.375 114.554 -0.002 0.000 2.814 12 T HA 0.469 4.889 4.350 0.117 0.000 0.297 12 T C -0.128 174.571 174.700 -0.001 0.000 0.956 12 T CA 0.242 62.341 62.100 -0.001 0.000 1.123 12 T CB 0.002 68.873 68.868 0.005 0.000 0.902 12 T HN 0.619 8.859 8.240 -0.000 0.000 0.528 13 I N -0.157 120.409 120.570 -0.006 0.000 2.562 13 I HA 0.706 4.946 4.170 0.117 0.000 0.301 13 I C -0.459 175.654 176.117 -0.007 0.000 1.003 13 I CA -1.216 60.080 61.300 -0.006 0.000 1.127 13 I CB 1.961 39.952 38.000 -0.015 0.000 1.304 13 I HN 0.345 8.555 8.210 -0.000 0.000 0.446 14 K N 6.275 126.673 120.400 -0.004 0.000 2.307 14 K HA 0.638 5.028 4.320 0.117 0.000 0.263 14 K C -1.574 175.017 176.600 -0.015 0.000 0.973 14 K CA -0.713 55.569 56.287 -0.008 0.000 0.846 14 K CB 1.754 34.253 32.500 -0.002 0.000 1.100 14 K HN 0.802 9.052 8.250 -0.000 0.000 0.438 15 I N 2.955 123.509 120.570 -0.026 0.000 2.586 15 I HA 0.315 4.555 4.170 0.117 0.000 0.288 15 I C -0.020 176.069 176.117 -0.047 0.000 1.147 15 I CA 0.094 61.371 61.300 -0.038 0.000 1.047 15 I CB 1.561 39.531 38.000 -0.050 0.000 1.244 15 I HN 0.888 9.098 8.210 -0.000 0.000 0.429 16 G N 4.676 113.450 108.800 -0.044 0.000 2.212 16 G HA2 -0.098 3.932 3.960 0.117 0.000 0.255 16 G HA3 -0.098 3.932 3.960 0.117 0.000 0.255 16 G C 0.976 175.856 174.900 -0.034 0.000 1.062 16 G CA 0.323 45.395 45.100 -0.048 0.000 0.815 16 G HN 1.974 10.264 8.290 -0.000 0.000 0.497 17 G N -1.887 106.899 108.800 -0.024 0.000 2.234 17 G HA2 -0.255 3.776 3.960 0.117 0.000 0.260 17 G HA3 -0.255 3.776 3.960 0.117 0.000 0.260 17 G C 0.298 175.187 174.900 -0.018 0.000 0.987 17 G CA 1.299 46.389 45.100 -0.017 0.000 0.625 17 G HN 1.289 9.579 8.290 -0.000 0.000 0.532 18 Q N -0.285 119.501 119.800 -0.024 0.000 2.309 18 Q HA 0.715 5.125 4.340 0.117 0.000 0.264 18 Q C 0.059 176.046 176.000 -0.021 0.000 1.008 18 Q CA -0.790 54.999 55.803 -0.023 0.000 0.853 18 Q CB 1.921 30.641 28.738 -0.030 0.000 1.314 18 Q HN 0.332 8.602 8.270 -0.000 0.000 0.448 19 L N 2.617 123.831 121.223 -0.016 0.000 2.290 19 L HA 0.462 4.872 4.340 0.117 0.000 0.284 19 L C -0.102 176.759 176.870 -0.016 0.000 1.078 19 L CA -0.141 54.691 54.840 -0.013 0.000 0.815 19 L CB 0.322 42.376 42.059 -0.008 0.000 1.162 19 L HN 0.434 8.664 8.230 -0.000 0.000 0.435 20 K N 2.386 122.776 120.400 -0.016 0.000 2.482 20 K HA 0.513 4.903 4.320 0.117 0.000 0.257 20 K C -1.244 175.347 176.600 -0.014 0.000 0.969 20 K CA -1.003 55.273 56.287 -0.018 0.000 0.842 20 K CB 2.727 35.212 32.500 -0.024 0.000 1.359 20 K HN 0.334 8.584 8.250 -0.000 0.000 0.441 21 E N 0.567 120.758 120.200 -0.015 0.000 2.191 21 E HA 0.581 5.002 4.350 0.117 0.000 0.278 21 E C -1.612 174.978 176.600 -0.017 0.000 0.972 21 E CA -0.433 55.959 56.400 -0.013 0.000 0.804 21 E CB 1.627 31.320 29.700 -0.011 0.000 1.110 21 E HN 0.637 8.997 8.360 -0.000 0.000 0.394 22 A N 3.287 126.097 122.820 -0.018 0.000 2.539 22 A HA 0.569 4.959 4.320 0.117 0.000 0.296 22 A C -1.781 175.790 177.584 -0.022 0.000 1.073 22 A CA -0.791 51.233 52.037 -0.021 0.000 0.700 22 A CB 1.091 20.077 19.000 -0.023 0.000 1.296 22 A HN 0.567 8.717 8.150 -0.000 0.000 0.405 23 L N 1.679 122.888 121.223 -0.023 0.000 2.281 23 L HA 0.496 4.906 4.340 0.117 0.000 0.285 23 L C -0.591 176.263 176.870 -0.027 0.000 1.074 23 L CA -0.118 54.707 54.840 -0.024 0.000 0.817 23 L CB 0.366 42.411 42.059 -0.024 0.000 1.168 23 L HN 0.554 8.784 8.230 -0.000 0.000 0.434 24 L N 5.128 126.333 121.223 -0.030 0.000 2.369 24 L HA 0.271 4.681 4.340 0.117 0.000 0.279 24 L C -0.331 176.520 176.870 -0.031 0.000 1.108 24 L CA 0.028 54.848 54.840 -0.033 0.000 0.852 24 L CB 0.185 42.221 42.059 -0.038 0.000 1.169 24 L HN 0.576 8.806 8.230 -0.000 0.000 0.452 25 D N 1.888 122.272 120.400 -0.028 0.000 2.440 25 D HA 0.111 4.821 4.640 0.117 0.000 0.252 25 D C 1.115 177.402 176.300 -0.023 0.000 1.180 25 D CA -0.423 53.561 54.000 -0.027 0.000 0.894 25 D CB 1.499 42.284 40.800 -0.024 0.000 1.111 25 D HN 0.579 8.949 8.370 -0.000 0.000 0.544 26 T N -0.177 114.362 114.554 -0.024 0.000 3.007 26 T HA 0.018 4.439 4.350 0.117 0.000 0.270 26 T C 1.724 176.415 174.700 -0.015 0.000 1.107 26 T CA 0.736 62.826 62.100 -0.017 0.000 1.118 26 T CB 0.037 68.895 68.868 -0.017 0.000 0.889 26 T HN 0.309 8.549 8.240 -0.000 0.000 0.506 27 G N 0.682 109.469 108.800 -0.020 0.000 2.813 27 G HA2 0.476 4.506 3.960 0.117 0.000 0.209 27 G HA3 0.476 4.506 3.960 0.117 0.000 0.209 27 G C 0.447 175.340 174.900 -0.012 0.000 1.150 27 G CA 0.054 45.143 45.100 -0.018 0.000 0.785 27 G HN 0.823 9.113 8.290 -0.000 0.000 0.535 28 A N 0.401 123.214 122.820 -0.011 0.000 2.271 28 A HA 0.538 4.928 4.320 0.117 0.000 0.317 28 A C 0.597 178.180 177.584 -0.002 0.000 1.245 28 A CA -0.523 51.510 52.037 -0.007 0.000 0.857 28 A CB 0.921 19.915 19.000 -0.009 0.000 1.175 28 A HN 0.047 8.197 8.150 -0.000 0.000 0.512 29 D N 0.986 121.387 120.400 0.002 0.000 2.183 29 D HA -0.039 4.672 4.640 0.117 0.000 0.203 29 D C -0.072 176.232 176.300 0.007 0.000 0.969 29 D CA 1.379 55.383 54.000 0.006 0.000 0.842 29 D CB 0.318 41.123 40.800 0.009 0.000 0.957 29 D HN 0.616 8.986 8.370 -0.000 0.000 0.484 30 D N -0.358 120.047 120.400 0.008 0.000 2.467 30 D HA 0.274 4.984 4.640 0.117 0.000 0.245 30 D C -0.206 176.098 176.300 0.007 0.000 1.038 30 D CA -0.353 53.654 54.000 0.011 0.000 1.038 30 D CB 1.259 42.070 40.800 0.018 0.000 1.278 30 D HN -0.281 8.089 8.370 -0.000 0.000 0.564 31 T N 0.324 114.883 114.554 0.010 0.000 2.795 31 T HA 0.442 4.863 4.350 0.117 0.000 0.282 31 T C -0.498 174.205 174.700 0.005 0.000 0.980 31 T CA -0.549 61.553 62.100 0.003 0.000 1.012 31 T CB 1.208 70.077 68.868 0.002 0.000 0.936 31 T HN 0.119 8.359 8.240 -0.000 0.000 0.457 32 V N 6.098 126.009 119.914 -0.004 0.000 2.525 32 V HA 0.603 4.793 4.120 0.117 0.000 0.299 32 V C -1.203 174.880 176.094 -0.019 0.000 1.034 32 V CA -0.803 61.493 62.300 -0.007 0.000 0.863 32 V CB 0.987 32.805 31.823 -0.008 0.000 0.999 32 V HN 0.769 8.959 8.190 -0.000 0.000 0.423 33 L N 5.056 126.265 121.223 -0.024 0.000 2.334 33 L HA 0.632 5.043 4.340 0.117 0.000 0.272 33 L C 0.474 177.320 176.870 -0.039 0.000 1.020 33 L CA -0.795 54.024 54.840 -0.035 0.000 0.812 33 L CB 1.663 43.694 42.059 -0.047 0.000 1.264 33 L HN 0.585 8.815 8.230 -0.000 0.000 0.439 34 E N 0.415 120.591 120.200 -0.040 0.000 2.442 34 E HA -0.042 4.378 4.350 0.117 0.000 0.260 34 E C -0.401 176.169 176.600 -0.049 0.000 1.148 34 E CA -0.293 56.081 56.400 -0.042 0.000 0.976 34 E CB 0.323 30.000 29.700 -0.038 0.000 0.967 34 E HN 0.359 8.719 8.360 -0.000 0.000 0.454 35 E N 1.692 121.862 120.200 -0.050 0.000 2.729 35 E HA -0.083 4.338 4.350 0.117 0.000 0.246 35 E C -0.684 175.882 176.600 -0.056 0.000 0.984 35 E CA 0.819 57.186 56.400 -0.056 0.000 0.951 35 E CB -0.090 29.580 29.700 -0.051 0.000 0.914 35 E HN 0.371 8.731 8.360 -0.000 0.000 0.509 36 M N 1.027 120.585 119.600 -0.070 0.000 2.664 36 M HA 0.507 5.057 4.480 0.117 0.000 0.279 36 M C -0.775 175.475 176.300 -0.084 0.000 1.275 36 M CA -0.937 54.318 55.300 -0.075 0.000 0.829 36 M CB 1.874 34.422 32.600 -0.088 0.000 1.727 36 M HN 0.019 8.309 8.290 -0.000 0.000 0.459 37 S N 2.452 118.109 115.700 -0.070 0.000 2.498 37 S HA 0.471 5.012 4.470 0.117 0.000 0.314 37 S C -0.476 174.058 174.600 -0.110 0.000 1.141 37 S CA -0.509 57.656 58.200 -0.058 0.000 1.087 37 S CB -0.999 62.181 63.200 -0.032 0.000 1.178 37 S HN 0.431 8.741 8.310 -0.000 0.000 0.533 38 L N 5.396 126.513 121.223 -0.177 0.000 2.322 38 L HA 0.509 4.919 4.340 0.117 0.000 0.281 38 L C -1.848 174.993 176.870 -0.049 0.000 1.014 38 L CA -2.124 52.551 54.840 -0.276 0.000 0.815 38 L CB 1.464 43.029 42.059 -0.824 0.000 1.247 38 L HN 0.336 8.566 8.230 -0.000 0.000 0.421 39 P HA 0.288 4.708 4.420 -0.000 0.000 0.274 39 P C 0.373 177.785 177.300 0.186 0.000 1.231 39 P CA -0.021 63.141 63.100 0.103 0.000 0.790 39 P CB 1.557 33.288 31.700 0.051 0.000 0.951 40 G N 0.194 109.143 108.800 0.248 0.000 2.173 40 G HA2 -0.098 3.933 3.960 0.117 0.000 0.142 40 G HA3 -0.098 3.933 3.960 0.117 0.000 0.142 40 G C -0.010 175.057 174.900 0.278 0.000 1.019 40 G CA -0.417 44.824 45.100 0.234 0.000 0.699 40 G HN 0.712 9.002 8.290 -0.000 0.000 0.495 41 R N -1.167 119.510 120.500 0.295 0.000 0.970 41 R HA -0.072 4.339 4.340 0.117 0.000 0.431 41 R C -0.390 175.952 176.300 0.071 0.000 1.364 41 R CA 1.297 57.478 56.100 0.134 0.000 1.167 41 R CB -1.425 28.895 30.300 0.034 0.000 3.395 41 R HN 1.417 9.687 8.270 -0.000 0.000 0.514 42 W N 1.870 122.991 121.300 -0.297 0.000 3.296 42 W HA 0.593 5.323 4.660 0.116 0.000 0.314 42 W C -0.977 175.389 176.519 -0.255 0.000 1.238 42 W CA -0.953 56.110 57.345 -0.470 0.000 1.193 42 W CB 0.967 29.854 29.460 -0.954 0.000 1.383 42 W HN 0.446 8.626 8.180 -0.000 0.000 0.545 43 K N 3.024 123.497 120.400 0.120 0.000 2.138 43 K HA 0.454 4.844 4.320 0.117 0.000 0.263 43 K C -2.398 174.403 176.600 0.335 0.000 0.965 43 K CA -1.725 54.621 56.287 0.099 0.000 0.868 43 K CB 1.963 34.479 32.500 0.026 0.000 1.083 43 K HN 0.055 8.305 8.250 -0.000 0.000 0.443 44 P HA 0.102 4.522 4.420 -0.000 0.000 0.271 44 P C -0.923 176.465 177.300 0.146 0.000 1.218 44 P CA -0.101 63.184 63.100 0.309 0.000 0.780 44 P CB 0.981 32.867 31.700 0.310 0.000 0.901 45 K N 2.272 122.741 120.400 0.115 0.000 2.556 45 K HA 0.511 4.901 4.320 0.117 0.000 0.274 45 K C -1.281 175.361 176.600 0.070 0.000 0.966 45 K CA -0.805 55.529 56.287 0.078 0.000 0.865 45 K CB 1.907 34.449 32.500 0.069 0.000 1.444 45 K HN 0.417 8.667 8.250 -0.000 0.000 0.433 46 M N 4.175 123.814 119.600 0.065 0.000 2.456 46 M HA 0.486 5.036 4.480 0.117 0.000 0.324 46 M C -0.271 176.068 176.300 0.066 0.000 1.124 46 M CA -1.026 54.319 55.300 0.075 0.000 0.959 46 M CB 1.638 34.291 32.600 0.089 0.000 1.692 46 M HN 0.544 8.834 8.290 -0.000 0.000 0.444 47 I N -1.068 119.542 120.570 0.067 0.000 2.846 47 I HA 0.989 5.230 4.170 0.117 0.000 0.307 47 I C -0.254 175.906 176.117 0.071 0.000 1.053 47 I CA -0.892 60.442 61.300 0.056 0.000 1.050 47 I CB 2.167 40.187 38.000 0.033 0.000 1.239 47 I HN 0.660 8.870 8.210 -0.000 0.000 0.439 48 G N 1.722 110.558 108.800 0.060 0.000 2.470 48 G HA2 0.655 4.685 3.960 0.117 0.000 0.320 48 G HA3 0.655 4.685 3.960 0.117 0.000 0.320 48 G C -0.434 174.485 174.900 0.031 0.000 1.245 48 G CA -0.430 44.708 45.100 0.064 0.000 0.935 48 G HN 1.054 9.344 8.290 -0.000 0.000 0.476 49 G N 0.724 109.533 108.800 0.015 0.000 3.194 49 G HA2 0.405 4.435 3.960 0.117 0.000 0.160 49 G HA3 0.405 4.435 3.960 0.117 0.000 0.160 49 G C 0.801 175.703 174.900 0.003 0.000 1.267 49 G CA -0.351 44.749 45.100 -0.001 0.000 0.962 49 G HN 0.472 8.762 8.290 -0.000 0.000 0.612 50 I N 0.741 121.304 120.570 -0.011 0.000 2.193 50 I HA 0.138 4.378 4.170 0.117 0.000 0.240 50 I C 2.448 178.563 176.117 -0.004 0.000 1.084 50 I CA 1.656 62.952 61.300 -0.006 0.000 1.365 50 I CB -0.128 37.864 38.000 -0.013 0.000 1.064 50 I HN 0.384 8.594 8.210 -0.000 0.000 0.410 51 G N -0.625 108.159 108.800 -0.027 0.000 3.424 51 G HA2 0.467 4.497 3.960 0.117 0.000 0.263 51 G HA3 0.467 4.497 3.960 0.117 0.000 0.263 51 G C 0.676 175.567 174.900 -0.014 0.000 1.310 51 G CA 0.398 45.484 45.100 -0.024 0.000 1.089 51 G HN 0.794 9.084 8.290 -0.000 0.000 0.534 52 G N 0.164 108.990 108.800 0.043 0.000 2.846 52 G HA2 0.150 4.181 3.960 0.117 0.000 0.225 52 G HA3 0.150 4.181 3.960 0.117 0.000 0.225 52 G C -0.234 174.709 174.900 0.071 0.000 1.285 52 G CA -0.156 45.051 45.100 0.178 0.000 1.055 52 G HN 1.282 9.572 8.290 -0.000 0.000 0.579 53 F N 0.444 120.393 119.950 -0.001 0.000 2.573 53 F HA 0.836 5.363 4.527 0.000 0.000 0.316 53 F C -0.275 175.525 175.800 -0.000 0.000 1.148 53 F CA -1.269 56.731 58.000 0.000 0.000 0.940 53 F CB 1.097 40.098 39.000 0.002 0.000 1.214 53 F HN 0.895 9.195 8.300 -0.000 0.000 0.448 54 I N -0.020 120.561 120.570 0.018 0.000 2.892 54 I HA 0.757 4.998 4.170 0.117 0.000 0.306 54 I C -1.139 175.025 176.117 0.077 0.000 1.078 54 I CA -1.384 59.910 61.300 -0.010 0.000 1.032 54 I CB 2.260 40.215 38.000 -0.075 0.000 1.229 54 I HN 0.400 8.610 8.210 -0.000 0.000 0.435 55 K N 3.755 124.197 120.400 0.071 0.000 2.227 55 K HA 0.592 4.983 4.320 0.117 0.000 0.280 55 K C -0.612 175.997 176.600 0.015 0.000 1.041 55 K CA -0.408 55.917 56.287 0.064 0.000 0.905 55 K CB 1.536 34.083 32.500 0.079 0.000 1.068 55 K HN 0.592 8.842 8.250 -0.000 0.000 0.470 56 V N -0.094 119.829 119.914 0.015 0.000 3.001 56 V HA 0.615 4.805 4.120 0.117 0.000 0.314 56 V C -0.507 175.559 176.094 -0.047 0.000 1.099 56 V CA -1.307 60.976 62.300 -0.027 0.000 0.989 56 V CB 1.979 33.799 31.823 -0.005 0.000 1.040 56 V HN 0.618 8.808 8.190 -0.000 0.000 0.434 57 R N 1.906 122.308 120.500 -0.164 0.000 2.254 57 R HA 0.427 4.837 4.340 0.117 0.000 0.318 57 R C -0.362 175.914 176.300 -0.041 0.000 1.031 57 R CA -0.364 55.600 56.100 -0.226 0.000 0.905 57 R CB 1.274 31.058 30.300 -0.859 0.000 1.050 57 R HN 0.878 9.148 8.270 -0.000 0.000 0.456 58 Q N 3.524 123.352 119.800 0.047 0.000 2.322 58 Q HA 0.132 4.542 4.340 0.117 0.000 0.256 58 Q C -1.333 174.700 176.000 0.056 0.000 0.960 58 Q CA -0.369 55.488 55.803 0.090 0.000 0.934 58 Q CB 0.598 29.391 28.738 0.092 0.000 1.200 58 Q HN 0.523 8.793 8.270 -0.000 0.000 0.435 59 Y N 3.011 123.372 120.300 0.102 0.000 2.335 59 Y HA 0.236 4.856 4.550 0.116 0.000 0.339 59 Y C -0.241 175.699 175.900 0.068 0.000 0.987 59 Y CA -0.708 57.454 58.100 0.103 0.000 1.140 59 Y CB 1.218 39.719 38.460 0.069 0.000 1.173 59 Y HN 0.652 8.932 8.280 -0.000 0.000 0.486 60 D N 1.135 121.659 120.400 0.205 0.000 2.388 60 D HA 0.143 4.853 4.640 0.117 0.000 0.254 60 D C -0.045 176.322 176.300 0.112 0.000 1.111 60 D CA -0.207 53.871 54.000 0.131 0.000 0.993 60 D CB 0.476 41.329 40.800 0.087 0.000 1.118 60 D HN 0.405 8.775 8.370 -0.000 0.000 0.502 61 Q N -0.243 119.602 119.800 0.076 0.000 2.435 61 Q HA -0.182 4.228 4.340 0.117 0.000 0.286 61 Q C -0.693 175.337 176.000 0.049 0.000 1.229 61 Q CA 0.462 56.299 55.803 0.056 0.000 0.884 61 Q CB -0.678 28.090 28.738 0.049 0.000 1.245 61 Q HN 0.388 8.658 8.270 -0.000 0.000 0.488 62 I N 0.763 121.361 120.570 0.048 0.000 2.474 62 I HA 0.149 4.389 4.170 0.117 0.000 0.287 62 I C 1.043 177.166 176.117 0.009 0.000 1.048 62 I CA -0.218 61.093 61.300 0.020 0.000 1.383 62 I CB 0.671 38.669 38.000 -0.004 0.000 1.412 62 I HN 0.177 8.387 8.210 -0.000 0.000 0.531 63 L N 7.115 128.339 121.223 0.002 0.000 2.349 63 L HA 0.468 4.878 4.340 0.117 0.000 0.275 63 L C -0.536 176.331 176.870 -0.005 0.000 1.115 63 L CA -0.153 54.688 54.840 0.003 0.000 0.820 63 L CB 1.360 43.421 42.059 0.003 0.000 1.135 63 L HN 0.534 8.764 8.230 -0.000 0.000 0.445 64 I N 3.926 124.497 120.570 0.002 0.000 2.607 64 I HA 0.258 4.498 4.170 0.117 0.000 0.290 64 I C -0.862 175.262 176.117 0.011 0.000 1.129 64 I CA -0.531 60.769 61.300 -0.001 0.000 1.042 64 I CB 2.184 40.180 38.000 -0.007 0.000 1.242 64 I HN 0.624 8.834 8.210 -0.000 0.000 0.421 65 E N 7.475 127.683 120.200 0.012 0.000 2.156 65 E HA 0.482 4.902 4.350 0.117 0.000 0.279 65 E C -1.117 175.499 176.600 0.027 0.000 0.965 65 E CA -0.580 55.838 56.400 0.030 0.000 0.789 65 E CB 2.220 31.938 29.700 0.031 0.000 1.098 65 E HN 0.421 8.781 8.360 -0.000 0.000 0.397 66 I N 2.531 123.124 120.570 0.039 0.000 2.382 66 I HA 0.100 4.340 4.170 0.117 0.000 0.285 66 I C 0.098 176.225 176.117 0.016 0.000 1.007 66 I CA -0.622 60.680 61.300 0.004 0.000 1.142 66 I CB 1.415 39.394 38.000 -0.035 0.000 1.289 66 I HN 0.705 8.915 8.210 -0.000 0.000 0.453 67 C N 6.125 125.442 119.300 0.029 0.000 3.899 67 C HA -0.194 4.337 4.460 0.117 0.000 0.297 67 C C 1.706 176.834 174.990 0.230 0.000 1.371 67 C CA 0.753 59.818 59.018 0.077 0.000 2.088 67 C CB -2.280 25.470 27.740 0.017 0.000 1.346 67 C HN 1.330 9.560 8.230 -0.000 0.000 0.658 68 G N 0.498 109.393 108.800 0.158 0.000 2.328 68 G HA2 -0.268 3.762 3.960 0.117 0.000 0.256 68 G HA3 -0.268 3.762 3.960 0.117 0.000 0.256 68 G C -0.195 174.787 174.900 0.136 0.000 1.014 68 G CA 0.884 46.063 45.100 0.132 0.000 0.620 68 G HN 1.202 9.492 8.290 -0.000 0.000 0.530 69 H N 1.199 120.269 119.070 0.000 0.000 2.548 69 H HA 0.644 5.271 4.556 0.118 0.000 0.331 69 H C 0.548 175.876 175.328 0.000 0.000 1.093 69 H CA -0.125 55.924 56.048 0.001 0.000 1.367 69 H CB 0.807 30.570 29.762 0.002 0.000 1.455 69 H HN 0.364 8.644 8.280 -0.000 0.000 0.519 70 K N 1.389 121.856 120.400 0.111 0.000 2.118 70 K HA 0.745 5.135 4.320 0.117 0.000 0.267 70 K C -0.484 176.151 176.600 0.058 0.000 0.991 70 K CA -0.687 55.639 56.287 0.066 0.000 0.916 70 K CB 1.481 34.003 32.500 0.036 0.000 1.041 70 K HN 0.721 8.971 8.250 -0.000 0.000 0.455 71 A N 2.748 125.591 122.820 0.039 0.000 2.587 71 A HA 0.685 5.075 4.320 0.117 0.000 0.293 71 A C -1.271 176.326 177.584 0.021 0.000 1.087 71 A CA -0.785 51.269 52.037 0.030 0.000 0.692 71 A CB 1.117 20.132 19.000 0.025 0.000 1.291 71 A HN 0.606 8.756 8.150 -0.000 0.000 0.407 72 I N 0.744 121.327 120.570 0.021 0.000 2.545 72 I HA 0.745 4.986 4.170 0.117 0.000 0.292 72 I C 0.483 176.614 176.117 0.023 0.000 1.040 72 I CA -0.315 60.998 61.300 0.021 0.000 1.068 72 I CB 2.127 40.140 38.000 0.021 0.000 1.251 72 I HN 1.026 9.236 8.210 -0.000 0.000 0.424 73 G N 3.029 111.845 108.800 0.026 0.000 2.430 73 G HA2 0.317 4.348 3.960 0.117 0.000 0.300 73 G HA3 0.317 4.348 3.960 0.117 0.000 0.300 73 G C -1.313 173.612 174.900 0.042 0.000 1.330 73 G CA -0.518 44.600 45.100 0.030 0.000 0.813 73 G HN 0.387 8.677 8.290 -0.000 0.000 0.487 74 T N 0.126 114.708 114.554 0.046 0.000 2.884 74 T HA 0.520 4.940 4.350 0.117 0.000 0.298 74 T C -0.290 174.446 174.700 0.060 0.000 0.998 74 T CA -0.054 62.085 62.100 0.064 0.000 1.124 74 T CB 1.437 70.340 68.868 0.059 0.000 0.931 74 T HN 0.631 8.871 8.240 -0.000 0.000 0.531 75 V N 4.699 124.664 119.914 0.086 0.000 2.569 75 V HA 0.371 4.562 4.120 0.117 0.000 0.301 75 V C -0.293 175.870 176.094 0.115 0.000 1.044 75 V CA -0.873 61.467 62.300 0.066 0.000 0.874 75 V CB 1.651 33.486 31.823 0.020 0.000 1.002 75 V HN 0.734 8.924 8.190 -0.000 0.000 0.424 76 L N 5.007 126.275 121.223 0.076 0.000 2.357 76 L HA 0.709 5.120 4.340 0.117 0.000 0.273 76 L C -0.532 176.371 176.870 0.055 0.000 1.080 76 L CA -0.756 54.134 54.840 0.083 0.000 0.803 76 L CB 1.651 43.737 42.059 0.046 0.000 1.174 76 L HN 0.321 8.551 8.230 -0.000 0.000 0.443 77 V N 1.274 121.225 119.914 0.061 0.000 2.540 77 V HA 0.940 5.130 4.120 0.117 0.000 0.302 77 V C 0.258 176.324 176.094 -0.047 0.000 1.035 77 V CA -0.296 62.005 62.300 0.003 0.000 0.873 77 V CB 1.449 33.282 31.823 0.017 0.000 0.992 77 V HN 1.001 9.191 8.190 -0.000 0.000 0.428 78 G N 4.641 113.411 108.800 -0.049 0.000 2.349 78 G HA2 0.474 4.504 3.960 0.117 0.000 0.294 78 G HA3 0.474 4.504 3.960 0.117 0.000 0.294 78 G C -3.221 171.648 174.900 -0.051 0.000 1.380 78 G CA -0.610 44.455 45.100 -0.057 0.000 0.811 78 G HN 0.407 8.697 8.290 -0.000 0.000 0.519 79 P HA 0.185 4.605 4.420 -0.000 0.000 0.226 79 P C 0.252 177.517 177.300 -0.058 0.000 1.783 79 P CA 0.258 63.325 63.100 -0.055 0.000 0.980 79 P CB -0.014 31.651 31.700 -0.059 0.000 1.967 80 T N 2.240 116.765 114.554 -0.049 0.000 2.910 80 T HA 0.246 4.666 4.350 0.117 0.000 0.293 80 T C -0.851 173.824 174.700 -0.043 0.000 1.015 80 T CA -1.854 60.218 62.100 -0.046 0.000 1.094 80 T CB 0.576 69.422 68.868 -0.037 0.000 0.968 80 T HN 0.092 8.332 8.240 -0.000 0.000 0.521 81 P HA 0.037 4.457 4.420 -0.000 0.000 0.218 81 P C 0.438 177.719 177.300 -0.031 0.000 1.149 81 P CA 0.652 63.731 63.100 -0.036 0.000 0.817 81 P CB 0.176 31.855 31.700 -0.036 0.000 0.785 82 V N -0.210 119.686 119.914 -0.030 0.000 3.040 82 V HA 0.409 4.599 4.120 0.117 0.000 0.312 82 V C -1.124 174.954 176.094 -0.028 0.000 1.115 82 V CA -1.217 61.066 62.300 -0.027 0.000 0.998 82 V CB 2.148 33.957 31.823 -0.024 0.000 1.042 82 V HN -0.140 8.050 8.190 -0.000 0.000 0.433 83 N N 4.171 122.855 118.700 -0.027 0.000 2.475 83 N HA 0.401 5.211 4.740 0.117 0.000 0.267 83 N C -0.759 174.736 175.510 -0.025 0.000 1.169 83 N CA 0.327 53.361 53.050 -0.027 0.000 0.947 83 N CB 1.004 39.475 38.487 -0.027 0.000 1.061 83 N HN 0.585 8.965 8.380 -0.000 0.000 0.466 84 I N 3.350 123.906 120.570 -0.023 0.000 2.418 84 I HA 0.249 4.489 4.170 0.117 0.000 0.287 84 I C -0.301 175.805 176.117 -0.019 0.000 1.008 84 I CA -0.758 60.529 61.300 -0.021 0.000 1.104 84 I CB 1.478 39.466 38.000 -0.020 0.000 1.264 84 I HN 0.174 8.384 8.210 -0.000 0.000 0.438 85 I N 5.989 126.547 120.570 -0.021 0.000 2.301 85 I HA 0.352 4.593 4.170 0.117 0.000 0.292 85 I C 0.886 176.992 176.117 -0.018 0.000 1.046 85 I CA 0.050 61.338 61.300 -0.020 0.000 1.282 85 I CB 0.227 38.212 38.000 -0.027 0.000 1.409 85 I HN 0.577 8.787 8.210 -0.000 0.000 0.484 86 G N 5.789 114.582 108.800 -0.012 0.000 2.642 86 G HA2 0.403 4.433 3.960 0.117 0.000 0.291 86 G HA3 0.403 4.433 3.960 0.117 0.000 0.291 86 G C 0.854 175.750 174.900 -0.007 0.000 1.345 86 G CA -0.567 44.528 45.100 -0.009 0.000 1.043 86 G HN 0.539 8.829 8.290 -0.000 0.000 0.528 87 R N 0.198 120.696 120.500 -0.004 0.000 2.159 87 R HA -0.135 4.275 4.340 0.117 0.000 0.237 87 R C 2.410 178.711 176.300 0.002 0.000 1.131 87 R CA 1.414 57.514 56.100 -0.001 0.000 0.982 87 R CB -0.192 30.109 30.300 0.001 0.000 0.868 87 R HN 0.692 8.962 8.270 -0.000 0.000 0.453 88 N N 1.145 119.848 118.700 0.005 0.000 2.192 88 N HA -0.213 4.597 4.740 0.117 0.000 0.188 88 N C 1.503 177.018 175.510 0.008 0.000 1.013 88 N CA 1.561 54.616 53.050 0.009 0.000 0.863 88 N CB -0.266 38.229 38.487 0.014 0.000 0.990 88 N HN 0.307 8.687 8.380 -0.000 0.000 0.430 89 L N -0.451 120.773 121.223 0.002 0.000 2.500 89 L HA 0.252 4.662 4.340 0.117 0.000 0.219 89 L C 2.421 179.286 176.870 -0.008 0.000 1.057 89 L CA -0.085 54.755 54.840 -0.000 0.000 0.854 89 L CB -0.042 42.015 42.059 -0.002 0.000 1.078 89 L HN -0.035 8.195 8.230 -0.000 0.000 0.480 90 L N 0.191 121.405 121.223 -0.014 0.000 2.079 90 L HA -0.222 4.189 4.340 0.117 0.000 0.210 90 L C 2.769 179.631 176.870 -0.013 0.000 1.081 90 L CA 2.019 56.846 54.840 -0.022 0.000 0.752 90 L CB -0.899 41.148 42.059 -0.021 0.000 0.896 90 L HN 0.473 8.703 8.230 -0.000 0.000 0.433 91 T N -3.552 111.000 114.554 -0.003 0.000 2.833 91 T HA -0.245 4.175 4.350 0.117 0.000 0.269 91 T C 1.728 176.434 174.700 0.009 0.000 1.054 91 T CA 1.151 63.253 62.100 0.004 0.000 1.135 91 T CB -0.261 68.611 68.868 0.007 0.000 0.869 91 T HN 0.410 8.650 8.240 -0.000 0.000 0.466 92 Q N 0.869 120.675 119.800 0.010 0.000 2.172 92 Q HA 0.167 4.577 4.340 0.117 0.000 0.200 92 Q C 2.336 178.355 176.000 0.031 0.000 0.964 92 Q CA 1.210 57.024 55.803 0.019 0.000 0.855 92 Q CB -0.350 28.400 28.738 0.019 0.000 0.918 92 Q HN 0.848 9.118 8.270 -0.000 0.000 0.444 93 I N -3.773 116.807 120.570 0.017 0.000 3.812 93 I HA 0.348 4.589 4.170 0.117 0.000 0.320 93 I C 0.698 176.832 176.117 0.027 0.000 1.276 93 I CA 0.566 61.883 61.300 0.030 0.000 1.164 93 I CB -0.051 37.913 38.000 -0.060 0.000 1.009 93 I HN 0.161 8.371 8.210 -0.000 0.000 0.431 94 G N 1.373 110.184 108.800 0.018 0.000 2.142 94 G HA2 -0.275 3.756 3.960 0.117 0.000 0.225 94 G HA3 -0.275 3.756 3.960 0.117 0.000 0.225 94 G C 0.083 174.987 174.900 0.006 0.000 1.015 94 G CA -0.024 45.090 45.100 0.023 0.000 0.716 94 G HN 0.584 8.874 8.290 -0.000 0.000 0.508 95 C N 2.335 121.629 119.300 -0.010 0.000 2.347 95 C HA 0.859 5.390 4.460 0.117 0.000 0.353 95 C C 1.100 176.088 174.990 -0.003 0.000 1.273 95 C CA 0.642 59.650 59.018 -0.017 0.000 1.861 95 C CB -0.269 27.449 27.740 -0.037 0.000 2.420 95 C HN 0.975 9.205 8.230 -0.000 0.000 0.542 96 T N 4.691 119.247 114.554 0.004 0.000 2.932 96 T HA 0.632 5.052 4.350 0.117 0.000 0.289 96 T C -0.618 174.098 174.700 0.026 0.000 1.039 96 T CA -0.789 61.319 62.100 0.014 0.000 1.024 96 T CB 1.088 69.965 68.868 0.015 0.000 1.090 96 T HN 0.633 8.873 8.240 -0.000 0.000 0.496 97 L N 1.928 123.178 121.223 0.044 0.000 2.334 97 L HA 0.522 4.932 4.340 0.117 0.000 0.277 97 L C 0.430 177.365 176.870 0.107 0.000 1.075 97 L CA -0.797 54.092 54.840 0.082 0.000 0.804 97 L CB 0.954 43.087 42.059 0.123 0.000 1.174 97 L HN 0.675 8.905 8.230 -0.000 0.000 0.438 98 N N 2.478 121.262 118.700 0.141 0.000 2.249 98 N HA 0.670 5.480 4.740 0.117 0.000 0.296 98 N C -1.309 174.382 175.510 0.301 0.000 1.051 98 N CA -0.230 52.903 53.050 0.138 0.000 0.815 98 N CB 2.899 41.428 38.487 0.069 0.000 1.487 98 N HN 0.419 8.799 8.380 -0.000 0.000 0.475 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.598 4.527 0.118 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 8.300 8.300 -0.000 0.000 0.574