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 1kzk_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPVEICGHK 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 4.438 4.420 0.031 0.000 0.216 1 P C 0.000 177.303 177.300 0.006 0.000 1.155 1 P CA 0.000 63.113 63.100 0.022 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 Q N 0.368 120.176 119.800 0.013 0.000 2.381 2 Q HA 0.184 4.524 4.340 -0.000 0.000 0.263 2 Q C -0.911 175.097 176.000 0.013 0.000 1.030 2 Q CA -0.303 55.506 55.803 0.009 0.000 0.772 2 Q CB 0.858 29.606 28.738 0.017 0.000 1.232 2 Q HN 0.058 8.340 8.270 0.021 0.000 0.476 3 I N 3.773 124.343 120.570 -0.000 0.000 2.331 3 I HA 0.158 4.337 4.170 0.015 0.000 0.292 3 I C 0.572 176.675 176.117 -0.024 0.000 0.998 3 I CA -0.861 60.438 61.300 -0.002 0.000 1.267 3 I CB 0.888 38.882 38.000 -0.011 0.000 1.386 3 I HN 0.111 8.316 8.210 -0.008 0.000 0.476 4 T N 5.026 119.574 114.554 -0.010 0.000 2.882 4 T HA 0.265 4.617 4.350 0.004 0.000 0.287 4 T C -0.463 174.137 174.700 -0.167 0.000 1.014 4 T CA -0.871 61.179 62.100 -0.082 0.000 1.049 4 T CB 1.033 69.940 68.868 0.066 0.000 1.001 4 T HN -0.051 nan 8.240 nan 0.000 0.525 5 L N -0.712 120.260 121.223 -0.418 0.000 3.017 5 L HA 0.381 4.609 4.340 -0.188 0.000 0.255 5 L C -0.082 176.569 176.870 -0.366 0.000 1.247 5 L CA -0.572 54.063 54.840 -0.341 0.000 1.038 5 L CB 0.278 42.153 42.059 -0.307 0.000 1.380 5 L HN 0.145 7.969 8.230 -0.677 0.000 0.548 6 W N -0.881 120.413 121.300 -0.010 0.000 2.425 6 W HA -0.179 4.473 4.660 -0.013 0.000 0.277 6 W C 0.364 176.877 176.519 -0.011 0.000 1.231 6 W CA 0.669 58.008 57.345 -0.011 0.000 1.248 6 W CB -0.317 29.138 29.460 -0.008 0.000 1.117 6 W HN -0.345 7.553 8.180 -0.470 0.000 0.568 7 K N -1.134 119.374 120.400 0.180 0.000 2.350 7 K HA 0.343 4.720 4.320 0.094 0.000 0.241 7 K C -1.594 175.029 176.600 0.038 0.000 0.994 7 K CA -1.612 54.735 56.287 0.100 0.000 0.839 7 K CB 1.397 33.955 32.500 0.095 0.000 1.244 7 K HN -0.638 7.695 8.250 0.172 0.021 0.443 8 R N 0.646 121.160 120.500 0.023 0.000 2.537 8 R HA -0.062 4.273 4.340 -0.009 0.000 0.281 8 R C -1.211 175.091 176.300 0.002 0.000 0.988 8 R CA -0.957 55.145 56.100 0.003 0.000 1.077 8 R CB -0.539 29.763 30.300 0.002 0.000 0.932 8 R HN 0.172 8.459 8.270 0.029 0.000 0.409 9 P HA 0.130 4.549 4.420 -0.001 0.000 0.244 9 P C -2.215 175.081 177.300 -0.006 0.000 1.769 9 P CA -0.533 62.561 63.100 -0.009 0.000 1.102 9 P CB -1.176 30.510 31.700 -0.024 0.000 1.937 10 L N 3.748 124.972 121.223 0.002 0.000 2.312 10 L HA 0.611 5.152 4.340 -0.002 -0.202 0.281 10 L C 0.021 176.894 176.870 0.005 0.000 1.070 10 L CA -0.708 54.133 54.840 0.002 0.000 0.805 10 L CB 1.338 43.399 42.059 0.004 0.000 1.174 10 L HN -0.328 7.858 8.230 0.007 0.048 0.434 11 V N -0.818 119.098 119.914 0.004 0.000 3.130 11 V HA 0.595 4.721 4.120 0.011 0.000 0.310 11 V C -1.358 174.741 176.094 0.007 0.000 1.158 11 V CA -3.100 59.205 62.300 0.008 0.000 1.029 11 V CB 3.869 35.698 31.823 0.010 0.000 1.057 11 V HN 0.619 8.809 8.190 0.001 0.000 0.436 12 T N 4.120 118.681 114.554 0.011 0.000 2.832 12 T HA 0.429 4.953 4.350 0.004 -0.172 0.296 12 T C -0.147 174.559 174.700 0.010 0.000 0.968 12 T CA 0.915 63.019 62.100 0.008 0.000 1.107 12 T CB 0.648 69.520 68.868 0.008 0.000 0.916 12 T HN 0.016 8.264 8.240 0.014 0.000 0.517 13 I N 0.601 121.174 120.570 0.004 0.000 2.797 13 I HA 1.043 5.382 4.170 0.011 -0.162 0.307 13 I C -2.296 173.820 176.117 -0.001 0.000 1.033 13 I CA -3.332 57.971 61.300 0.004 0.000 1.071 13 I CB 4.107 42.107 38.000 0.000 0.000 1.255 13 I HN 0.737 8.947 8.210 0.001 0.000 0.445 14 R N 2.453 122.952 120.500 -0.001 0.000 2.480 14 R HA 0.801 5.354 4.340 -0.011 -0.220 0.306 14 R C -2.075 174.218 176.300 -0.012 0.000 0.958 14 R CA -1.655 54.441 56.100 -0.007 0.000 0.861 14 R CB 3.475 33.772 30.300 -0.005 0.000 1.171 14 R HN 0.169 8.441 8.270 0.004 0.000 0.445 15 I N 5.482 126.039 120.570 -0.022 0.000 2.607 15 I HA 0.421 4.576 4.170 -0.026 0.000 0.290 15 I C -0.890 175.202 176.117 -0.041 0.000 1.129 15 I CA -1.142 60.139 61.300 -0.032 0.000 1.042 15 I CB 3.652 41.627 38.000 -0.042 0.000 1.242 15 I HN 0.314 8.510 8.210 -0.023 0.000 0.421 16 G N 8.503 117.279 108.800 -0.040 0.000 2.258 16 G HA2 -0.441 3.497 3.960 -0.037 0.000 0.274 16 G HA3 -0.441 3.485 3.960 -0.057 0.000 0.274 16 G C 0.152 175.034 174.900 -0.030 0.000 1.021 16 G CA 1.039 46.114 45.100 -0.042 0.000 0.798 16 G HN 1.065 9.334 8.290 -0.035 0.000 0.507 17 G N -3.104 105.682 108.800 -0.022 0.000 2.225 17 G HA2 -0.508 3.444 3.960 -0.013 0.000 0.254 17 G HA3 -0.508 3.443 3.960 -0.016 0.000 0.254 17 G C -0.097 174.793 174.900 -0.017 0.000 0.988 17 G CA 0.143 45.233 45.100 -0.017 0.000 0.625 17 G HN 0.242 8.495 8.290 -0.021 0.025 0.527 18 Q N 0.462 120.248 119.800 -0.023 0.000 2.245 18 Q HA 0.332 4.661 4.340 -0.018 0.000 0.256 18 Q C -1.078 174.911 176.000 -0.019 0.000 0.942 18 Q CA -1.509 54.281 55.803 -0.022 0.000 0.896 18 Q CB 1.838 30.559 28.738 -0.028 0.000 1.272 18 Q HN -0.257 7.824 8.270 -0.027 0.172 0.442 19 L N 2.740 123.954 121.223 -0.015 0.000 2.312 19 L HA 0.738 5.289 4.340 -0.011 -0.217 0.281 19 L C 0.502 177.364 176.870 -0.013 0.000 1.070 19 L CA -0.585 54.248 54.840 -0.011 0.000 0.805 19 L CB 0.979 43.033 42.059 -0.007 0.000 1.174 19 L HN 0.351 8.573 8.230 -0.014 0.000 0.434 20 K N 2.718 123.111 120.400 -0.012 0.000 2.482 20 K HA 0.318 4.631 4.320 -0.013 0.000 0.257 20 K C -1.716 174.879 176.600 -0.009 0.000 0.969 20 K CA -1.879 54.400 56.287 -0.013 0.000 0.842 20 K CB 4.271 36.760 32.500 -0.019 0.000 1.359 20 K HN 0.521 8.764 8.250 -0.010 0.000 0.441 21 E N 0.171 120.366 120.200 -0.008 0.000 2.249 21 E HA 0.429 4.939 4.350 -0.003 -0.162 0.280 21 E C -0.720 175.876 176.600 -0.007 0.000 1.016 21 E CA -0.937 55.460 56.400 -0.005 0.000 0.830 21 E CB 0.935 30.633 29.700 -0.004 0.000 1.081 21 E HN 0.185 8.539 8.360 -0.009 0.000 0.395 22 A N 2.584 125.401 122.820 -0.006 0.000 2.572 22 A HA 0.351 4.768 4.320 -0.010 -0.102 0.295 22 A C -2.984 174.595 177.584 -0.008 0.000 1.072 22 A CA -1.348 50.684 52.037 -0.008 0.000 0.691 22 A CB 3.995 22.989 19.000 -0.009 0.000 1.291 22 A HN 0.749 8.897 8.150 -0.003 0.000 0.404 23 L N 1.650 122.866 121.223 -0.010 0.000 2.265 23 L HA 0.346 4.817 4.340 -0.011 -0.138 0.288 23 L C -1.397 175.464 176.870 -0.015 0.000 1.058 23 L CA -1.403 53.430 54.840 -0.012 0.000 0.809 23 L CB 2.264 44.315 42.059 -0.014 0.000 1.179 23 L HN 0.178 8.401 8.230 -0.012 0.000 0.429 24 L N 7.507 128.720 121.223 -0.017 0.000 2.342 24 L HA 0.106 4.435 4.340 -0.019 0.000 0.285 24 L C -0.743 176.113 176.870 -0.024 0.000 1.095 24 L CA 0.121 54.949 54.840 -0.021 0.000 0.843 24 L CB -0.779 41.266 42.059 -0.024 0.000 1.201 24 L HN 0.122 8.342 8.230 -0.016 0.000 0.445 25 D N 5.251 125.638 120.400 -0.022 0.000 2.446 25 D HA 0.335 4.959 4.640 -0.027 0.000 0.251 25 D C 0.576 176.862 176.300 -0.022 0.000 1.137 25 D CA -1.213 52.772 54.000 -0.024 0.000 0.890 25 D CB 1.369 42.155 40.800 -0.023 0.000 1.071 25 D HN -0.128 8.230 8.370 -0.020 0.000 0.528 26 T N 1.870 116.411 114.554 -0.023 0.000 3.035 26 T HA -0.174 4.166 4.350 -0.016 0.000 0.268 26 T C 0.980 175.669 174.700 -0.018 0.000 1.109 26 T CA 1.696 63.785 62.100 -0.018 0.000 1.119 26 T CB 0.011 68.870 68.868 -0.015 0.000 0.900 26 T HN 0.397 8.621 8.240 -0.026 0.000 0.503 27 G N 0.218 109.004 108.800 -0.023 0.000 2.985 27 G HA2 0.048 3.995 3.960 -0.021 0.000 0.209 27 G HA3 0.048 3.991 3.960 -0.029 0.000 0.209 27 G C -1.120 173.765 174.900 -0.026 0.000 1.165 27 G CA -0.404 44.681 45.100 -0.025 0.000 0.776 27 G HN -0.532 7.901 8.290 -0.026 -0.159 0.541 28 A N 1.152 123.957 122.820 -0.024 0.000 2.274 28 A HA 0.170 4.472 4.320 -0.030 0.000 0.309 28 A C -1.135 176.440 177.584 -0.016 0.000 1.226 28 A CA -1.323 50.700 52.037 -0.024 0.000 0.853 28 A CB 1.373 20.359 19.000 -0.023 0.000 1.146 28 A HN -0.799 7.348 8.150 -0.022 -0.010 0.518 29 D N 3.607 123.999 120.400 -0.014 0.000 2.144 29 D HA -0.227 4.411 4.640 -0.003 0.000 0.200 29 D C -0.432 175.869 176.300 0.002 0.000 0.978 29 D CA 2.467 56.465 54.000 -0.004 0.000 0.833 29 D CB 0.206 41.006 40.800 0.000 0.000 0.961 29 D HN 0.513 8.871 8.370 -0.020 0.000 0.470 30 D N -4.153 116.247 120.400 0.001 0.000 2.374 30 D HA 0.197 4.846 4.640 0.014 0.000 0.239 30 D C -0.076 176.227 176.300 0.005 0.000 0.991 30 D CA -0.990 53.015 54.000 0.009 0.000 0.960 30 D CB 2.485 43.294 40.800 0.015 0.000 1.284 30 D HN -0.528 7.806 8.370 -0.006 0.033 0.512 31 T N 3.198 117.759 114.554 0.012 0.000 2.780 31 T HA 0.149 4.644 4.350 0.002 -0.143 0.294 31 T C -1.166 173.542 174.700 0.012 0.000 0.949 31 T CA 0.877 62.983 62.100 0.009 0.000 1.074 31 T CB 0.764 69.640 68.868 0.012 0.000 0.910 31 T HN 0.015 8.347 8.240 0.018 -0.081 0.501 32 V N 7.082 126.997 119.914 0.003 0.000 2.525 32 V HA 0.525 4.847 4.120 0.012 -0.195 0.299 32 V C -1.959 174.130 176.094 -0.008 0.000 1.034 32 V CA -1.348 60.953 62.300 0.002 0.000 0.863 32 V CB 1.473 33.293 31.823 -0.004 0.000 0.999 32 V HN 0.377 8.565 8.190 -0.003 0.000 0.423 33 L N 5.660 126.876 121.223 -0.012 0.000 2.330 33 L HA 0.460 4.876 4.340 -0.023 -0.090 0.271 33 L C -0.442 176.411 176.870 -0.029 0.000 1.013 33 L CA -1.887 52.938 54.840 -0.025 0.000 0.816 33 L CB 2.392 44.429 42.059 -0.038 0.000 1.287 33 L HN 0.749 8.976 8.230 -0.005 0.000 0.435 34 E N 0.723 120.905 120.200 -0.030 0.000 2.438 34 E HA -0.173 4.308 4.350 -0.028 -0.147 0.261 34 E C 0.071 176.646 176.600 -0.043 0.000 1.103 34 E CA 0.592 56.973 56.400 -0.032 0.000 0.959 34 E CB 0.584 30.267 29.700 -0.028 0.000 0.958 34 E HN -0.419 8.214 8.360 -0.028 -0.290 0.447 35 E N 1.746 121.920 120.200 -0.043 0.000 2.765 35 E HA -0.267 4.045 4.350 -0.062 0.000 0.256 35 E C -0.787 175.776 176.600 -0.061 0.000 0.935 35 E CA 1.639 58.007 56.400 -0.054 0.000 0.954 35 E CB -0.024 29.649 29.700 -0.045 0.000 0.908 35 E HN 0.209 8.547 8.360 -0.036 0.000 0.500 36 M N 0.725 120.275 119.600 -0.083 0.000 2.833 36 M HA 0.122 4.558 4.480 -0.074 0.000 0.270 36 M C -2.224 174.002 176.300 -0.124 0.000 1.209 36 M CA -0.796 54.448 55.300 -0.094 0.000 0.826 36 M CB 3.243 35.781 32.600 -0.104 0.000 1.657 36 M HN -0.636 7.599 8.290 -0.092 0.000 0.492 37 N N 0.294 118.926 118.700 -0.114 0.000 2.472 37 N HA 0.126 4.798 4.740 -0.114 0.000 0.277 37 N C -1.045 174.345 175.510 -0.200 0.000 1.081 37 N CA -0.095 52.883 53.050 -0.120 0.000 0.973 37 N CB 0.389 38.841 38.487 -0.058 0.000 1.105 37 N HN -0.027 8.298 8.380 -0.092 0.000 0.470 38 L N 2.254 123.290 121.223 -0.312 0.000 2.388 38 L HA 0.416 4.604 4.340 -0.253 0.000 0.264 38 L C -1.957 174.830 176.870 -0.139 0.000 0.998 38 L CA -3.067 51.544 54.840 -0.381 0.000 0.817 38 L CB 2.567 44.093 42.059 -0.887 0.000 1.338 38 L HN 0.260 8.313 8.230 -0.295 0.000 0.414 39 P HA 0.166 4.646 4.420 0.101 0.000 0.276 39 P C -0.583 176.828 177.300 0.184 0.000 1.244 39 P CA -0.117 63.030 63.100 0.079 0.000 0.801 39 P CB 0.519 32.244 31.700 0.042 0.000 1.006 40 G N 0.429 109.351 108.800 0.204 0.000 2.627 40 G HA2 -0.207 3.839 3.960 0.144 0.000 0.214 40 G HA3 -0.207 3.869 3.960 0.194 0.000 0.214 40 G C -1.279 173.781 174.900 0.266 0.000 1.331 40 G CA -0.609 44.613 45.100 0.204 0.000 0.891 40 G HN -0.078 8.317 8.290 0.174 0.000 0.539 41 K N 0.969 121.470 120.400 0.168 0.000 2.202 41 K HA 0.266 4.599 4.320 0.021 0.000 0.264 41 K C -0.594 176.047 176.600 0.068 0.000 1.010 41 K CA -0.280 56.045 56.287 0.064 0.000 0.940 41 K CB 0.800 33.295 32.500 -0.008 0.000 0.983 41 K HN 0.072 8.406 8.250 0.140 0.000 0.475 42 W N -2.193 118.970 121.300 -0.229 0.000 3.118 42 W HA 0.831 5.411 4.660 -0.418 -0.171 0.328 42 W C -1.979 174.392 176.519 -0.246 0.000 1.239 42 W CA -1.868 55.214 57.345 -0.439 0.000 1.176 42 W CB 2.519 31.365 29.460 -1.024 0.000 1.433 42 W HN -0.176 7.796 8.180 -0.348 0.000 0.562 43 K N -0.689 119.716 120.400 0.009 0.000 2.477 43 K HA 0.519 4.627 4.320 -0.353 0.000 0.255 43 K C -2.581 174.149 176.600 0.218 0.000 0.952 43 K CA -3.080 53.164 56.287 -0.071 0.000 0.826 43 K CB 2.959 35.409 32.500 -0.084 0.000 1.331 43 K HN -0.184 8.132 8.250 0.111 0.000 0.437 44 P HA 0.247 5.000 4.420 0.333 -0.133 0.271 44 P C -0.980 176.394 177.300 0.123 0.000 1.218 44 P CA -0.597 62.640 63.100 0.228 0.000 0.780 44 P CB 0.577 32.377 31.700 0.167 0.000 0.901 45 K N 1.738 122.204 120.400 0.111 0.000 2.556 45 K HA 0.299 4.664 4.320 0.075 0.000 0.274 45 K C -2.061 174.596 176.600 0.094 0.000 0.966 45 K CA -0.553 55.786 56.287 0.087 0.000 0.865 45 K CB 3.476 36.025 32.500 0.081 0.000 1.444 45 K HN 0.079 8.403 8.250 0.123 0.000 0.433 46 M N 3.361 123.026 119.600 0.109 0.000 2.393 46 M HA 0.767 nan 4.480 nan 0.000 0.316 46 M C -1.031 175.396 176.300 0.212 0.000 1.087 46 M CA -0.863 54.534 55.300 0.162 0.000 0.937 46 M CB 2.610 35.310 32.600 0.166 0.000 1.668 46 M HN 0.047 8.397 8.290 0.101 0.000 0.438 47 I N -2.296 118.391 120.570 0.195 0.000 2.828 47 I HA 0.590 4.836 4.170 0.127 0.000 0.302 47 I C -2.752 173.253 176.117 -0.186 0.000 1.101 47 I CA -2.327 59.018 61.300 0.074 0.000 1.031 47 I CB 3.596 41.598 38.000 0.003 0.000 1.231 47 I HN 0.134 8.449 8.210 0.174 0.000 0.427 48 G N 0.169 108.623 108.800 -0.578 0.000 2.566 48 G HA2 0.673 4.188 3.960 -1.026 0.000 0.311 48 G HA3 0.673 3.405 3.960 -2.046 0.000 0.311 48 G C -1.347 173.241 174.900 -0.519 0.000 1.322 48 G CA -0.619 43.809 45.100 -1.121 0.000 0.969 48 G HN 0.283 8.357 8.290 -0.361 0.000 0.490 49 G N 1.035 109.606 108.800 -0.382 0.000 3.247 49 G HA2 0.484 4.334 3.960 -0.185 0.000 0.226 49 G HA3 0.484 4.349 3.960 -0.159 0.000 0.226 49 G C 0.611 175.416 174.900 -0.158 0.000 1.220 49 G CA -0.504 44.473 45.100 -0.206 0.000 0.875 49 G HN -0.249 7.795 8.290 -0.411 0.000 0.606 50 I N -0.766 119.746 120.570 -0.097 0.000 2.361 50 I HA -0.089 4.043 4.170 -0.063 0.000 0.251 50 I C 0.815 176.900 176.117 -0.054 0.000 1.133 50 I CA 1.668 62.928 61.300 -0.065 0.000 1.413 50 I CB 0.085 38.057 38.000 -0.047 0.000 1.073 50 I HN 0.083 8.240 8.210 -0.088 0.000 0.424 51 G N -3.584 105.182 108.800 -0.056 0.000 3.020 51 G HA2 0.123 4.071 3.960 -0.019 0.000 0.217 51 G HA3 0.123 4.068 3.960 -0.025 0.000 0.217 51 G C -0.812 174.076 174.900 -0.019 0.000 1.144 51 G CA -0.878 44.204 45.100 -0.030 0.000 0.760 51 G HN 0.034 8.248 8.290 -0.070 0.033 0.548 52 G N -0.062 108.702 108.800 -0.061 0.000 2.298 52 G HA2 -0.130 3.845 3.960 0.026 0.000 0.309 52 G HA3 -0.130 3.870 3.960 0.068 0.000 0.309 52 G C -2.342 172.479 174.900 -0.132 0.000 1.279 52 G CA -0.733 44.360 45.100 -0.012 0.000 1.042 52 G HN -0.691 7.530 8.290 -0.114 0.000 0.480 53 F N 0.353 120.306 119.950 0.004 0.000 2.397 53 F HA 0.813 5.544 4.527 0.006 -0.201 0.331 53 F C 1.052 176.856 175.800 0.007 0.000 1.090 53 F CA -0.897 57.107 58.000 0.006 0.000 1.065 53 F CB 1.932 40.936 39.000 0.007 0.000 1.184 53 F HN -0.093 8.432 8.300 0.375 0.000 0.499 54 I N -2.160 118.498 120.570 0.147 0.000 3.042 54 I HA 0.584 4.811 4.170 0.095 0.000 0.310 54 I C -1.957 174.224 176.117 0.106 0.000 1.117 54 I CA -1.753 59.604 61.300 0.095 0.000 1.003 54 I CB 3.928 41.950 38.000 0.036 0.000 1.228 54 I HN 0.653 8.938 8.210 0.125 0.000 0.443 55 K N 2.449 122.895 120.400 0.077 0.000 2.201 55 K HA 0.484 4.996 4.320 0.084 -0.142 0.278 55 K C -0.074 176.553 176.600 0.045 0.000 1.027 55 K CA -0.398 55.930 56.287 0.069 0.000 0.909 55 K CB 0.544 33.081 32.500 0.061 0.000 1.062 55 K HN 0.087 8.376 8.250 0.065 0.000 0.465 56 V N -1.793 118.151 119.914 0.050 0.000 3.130 56 V HA 0.674 4.890 4.120 -0.001 -0.096 0.310 56 V C -1.812 174.295 176.094 0.023 0.000 1.158 56 V CA -3.316 58.998 62.300 0.024 0.000 1.029 56 V CB 3.772 35.615 31.823 0.033 0.000 1.057 56 V HN 0.593 8.824 8.190 0.068 0.000 0.436 57 R N -0.923 119.550 120.500 -0.046 0.000 2.346 57 R HA 0.291 4.654 4.340 0.038 0.000 0.311 57 R C -1.236 175.063 176.300 -0.003 0.000 0.983 57 R CA -1.295 54.739 56.100 -0.111 0.000 0.880 57 R CB 1.547 31.482 30.300 -0.608 0.000 1.100 57 R HN 0.342 8.580 8.270 -0.054 0.000 0.453 58 Q N 5.064 124.886 119.800 0.037 0.000 2.340 58 Q HA 0.238 4.645 4.340 0.112 0.000 0.259 58 Q C -1.868 174.114 176.000 -0.030 0.000 0.964 58 Q CA -0.949 54.888 55.803 0.058 0.000 0.900 58 Q CB 2.264 31.046 28.738 0.073 0.000 1.228 58 Q HN 0.168 8.510 8.270 0.120 0.000 0.449 59 Y N 6.988 127.357 120.300 0.116 0.000 2.328 59 Y HA 0.330 4.974 4.550 0.157 0.000 0.337 59 Y C -0.892 175.052 175.900 0.074 0.000 0.966 59 Y CA -1.187 56.981 58.100 0.113 0.000 1.136 59 Y CB 1.604 40.110 38.460 0.078 0.000 1.170 59 Y HN 0.399 8.876 8.280 0.329 0.000 0.470 60 D N 1.813 122.326 120.400 0.189 0.000 2.229 60 D HA 0.164 4.872 4.640 0.113 0.000 0.249 60 D C -0.311 176.054 176.300 0.110 0.000 1.027 60 D CA -0.399 53.674 54.000 0.121 0.000 0.923 60 D CB 1.747 42.594 40.800 0.078 0.000 1.174 60 D HN 0.310 8.787 8.370 0.179 0.000 0.443 61 Q N -1.727 118.120 119.800 0.078 0.000 2.470 61 Q HA -0.346 4.024 4.340 0.050 0.000 0.294 61 Q C -0.960 175.076 176.000 0.060 0.000 1.356 61 Q CA 0.867 56.706 55.803 0.060 0.000 0.805 61 Q CB -0.697 28.073 28.738 0.052 0.000 1.157 61 Q HN 0.376 8.689 8.270 0.072 0.000 0.431 62 I N -0.842 119.763 120.570 0.059 0.000 2.315 62 I HA 0.408 4.601 4.170 0.037 0.000 0.291 62 I C -2.045 174.086 176.117 0.023 0.000 1.006 62 I CA -4.140 57.184 61.300 0.039 0.000 1.265 62 I CB 0.343 38.363 38.000 0.033 0.000 1.387 62 I HN -0.353 7.791 8.210 0.063 0.104 0.475 63 P HA 0.198 4.811 4.420 0.016 -0.184 0.271 63 P C -1.133 176.170 177.300 0.005 0.000 1.216 63 P CA -0.315 62.792 63.100 0.012 0.000 0.771 63 P CB 0.295 32.000 31.700 0.009 0.000 0.864 64 V N 2.165 122.085 119.914 0.010 0.000 2.668 64 V HA 0.406 4.687 4.120 0.000 -0.161 0.304 64 V C -1.773 174.330 176.094 0.016 0.000 1.071 64 V CA -1.548 60.757 62.300 0.007 0.000 0.894 64 V CB 3.931 35.758 31.823 0.006 0.000 1.008 64 V HN 0.443 8.642 8.190 0.015 0.000 0.425 65 E N 7.621 127.830 120.200 0.015 0.000 2.174 65 E HA 0.474 5.009 4.350 0.036 -0.162 0.282 65 E C -1.459 175.161 176.600 0.033 0.000 0.992 65 E CA -1.669 54.746 56.400 0.026 0.000 0.803 65 E CB 2.487 32.196 29.700 0.014 0.000 1.090 65 E HN 0.204 8.568 8.360 0.008 0.000 0.396 66 I N 6.083 126.688 120.570 0.059 0.000 2.420 66 I HA 0.188 4.380 4.170 0.036 0.000 0.282 66 I C -0.328 175.844 176.117 0.092 0.000 1.019 66 I CA -0.912 60.421 61.300 0.055 0.000 1.130 66 I CB 1.420 39.442 38.000 0.036 0.000 1.262 66 I HN 0.612 8.870 8.210 0.080 0.000 0.454 67 C N 10.728 130.072 119.300 0.072 0.000 4.235 67 C HA -0.326 4.173 4.460 0.065 0.000 0.301 67 C C 0.651 175.737 174.990 0.161 0.000 1.409 67 C CA 1.120 60.195 59.018 0.094 0.000 2.024 67 C CB -2.368 25.415 27.740 0.071 0.000 1.286 67 C HN 0.672 8.932 8.230 0.049 0.000 0.746 68 G N -1.700 107.156 108.800 0.095 0.000 2.199 68 G HA2 -0.357 3.598 3.960 -0.008 0.000 0.254 68 G HA3 -0.357 3.600 3.960 -0.006 0.000 0.254 68 G C -0.789 174.069 174.900 -0.069 0.000 0.982 68 G CA -0.000 45.109 45.100 0.016 0.000 0.632 68 G HN 0.291 8.609 8.290 0.069 0.013 0.529 69 H N 2.094 121.164 119.070 0.000 0.000 2.466 69 H HA 0.149 4.706 4.556 0.001 0.000 0.338 69 H C -1.467 173.861 175.328 0.001 0.000 1.091 69 H CA -0.639 55.410 56.048 0.001 0.000 1.207 69 H CB 1.598 31.361 29.762 0.001 0.000 1.466 69 H HN -0.263 7.993 8.280 0.246 0.171 0.493 70 K N 4.315 124.763 120.400 0.080 0.000 2.276 70 K HA 0.236 4.582 4.320 0.042 0.000 0.283 70 K C -1.840 174.794 176.600 0.056 0.000 1.044 70 K CA -0.489 55.829 56.287 0.050 0.000 0.944 70 K CB 0.855 33.368 32.500 0.023 0.000 1.012 70 K HN 0.549 8.831 8.250 0.054 0.000 0.472 71 A N 2.564 125.409 122.820 0.042 0.000 2.469 71 A HA 0.750 5.183 4.320 0.034 -0.092 0.299 71 A C -2.429 175.171 177.584 0.026 0.000 1.098 71 A CA -1.934 50.123 52.037 0.033 0.000 0.737 71 A CB 4.151 23.169 19.000 0.031 0.000 1.312 71 A HN 0.092 8.264 8.150 0.037 0.000 0.414 72 I N -0.351 120.235 120.570 0.025 0.000 2.529 72 I HA 0.448 4.834 4.170 0.025 -0.201 0.284 72 I C -0.496 175.638 176.117 0.029 0.000 1.088 72 I CA -0.571 60.744 61.300 0.026 0.000 1.062 72 I CB 2.200 40.215 38.000 0.024 0.000 1.218 72 I HN 0.113 8.666 8.210 0.026 -0.327 0.442 73 G N 6.013 114.833 108.800 0.034 0.000 2.494 73 G HA2 0.200 4.184 3.960 0.040 0.000 0.308 73 G HA3 0.200 4.181 3.960 0.034 0.000 0.308 73 G C -2.585 172.347 174.900 0.053 0.000 1.263 73 G CA 0.268 45.391 45.100 0.039 0.000 0.840 73 G HN 0.162 8.472 8.290 0.034 0.000 0.479 74 T N 3.403 117.991 114.554 0.055 0.000 2.851 74 T HA 0.240 4.829 4.350 0.095 -0.183 0.298 74 T C -0.861 173.884 174.700 0.074 0.000 0.977 74 T CA 1.355 63.500 62.100 0.075 0.000 1.126 74 T CB 0.658 69.566 68.868 0.067 0.000 0.916 74 T HN -0.007 8.261 8.240 0.047 0.000 0.529 75 V N 5.730 125.708 119.914 0.107 0.000 2.487 75 V HA 0.207 4.364 4.120 0.062 0.000 0.298 75 V C -1.766 174.419 176.094 0.151 0.000 1.028 75 V CA -1.656 60.699 62.300 0.091 0.000 0.860 75 V CB 1.639 33.489 31.823 0.045 0.000 0.991 75 V HN 0.583 8.859 8.190 0.144 0.000 0.427 76 L N 6.603 127.887 121.223 0.102 0.000 2.325 76 L HA 0.761 5.404 4.340 0.150 -0.213 0.279 76 L C -0.800 176.116 176.870 0.077 0.000 1.054 76 L CA -1.283 53.620 54.840 0.105 0.000 0.804 76 L CB 1.472 43.569 42.059 0.063 0.000 1.200 76 L HN 0.410 8.682 8.230 0.069 0.000 0.436 77 V N 0.569 120.532 119.914 0.081 0.000 2.487 77 V HA 0.932 5.254 4.120 -0.000 -0.202 0.298 77 V C -0.287 175.799 176.094 -0.013 0.000 1.028 77 V CA -2.110 60.202 62.300 0.020 0.000 0.860 77 V CB 1.809 33.642 31.823 0.018 0.000 0.991 77 V HN 0.119 8.373 8.190 0.106 0.000 0.427 78 G N 5.543 114.330 108.800 -0.022 0.000 2.335 78 G HA2 0.227 4.165 3.960 -0.037 0.000 0.291 78 G HA3 0.227 4.177 3.960 -0.017 0.000 0.291 78 G C -3.094 171.795 174.900 -0.019 0.000 1.261 78 G CA 1.044 46.129 45.100 -0.025 0.000 0.871 78 G HN 0.181 8.459 8.290 -0.021 0.000 0.491 79 P HA 0.105 4.516 4.420 -0.014 0.000 0.228 79 P C -1.374 175.918 177.300 -0.013 0.000 1.748 79 P CA -0.671 62.422 63.100 -0.012 0.000 0.909 79 P CB -1.567 30.129 31.700 -0.005 0.000 1.882 80 T N 2.376 116.920 114.554 -0.016 0.000 2.907 80 T HA 0.103 4.441 4.350 -0.020 0.000 0.298 80 T C -0.116 174.574 174.700 -0.017 0.000 1.017 80 T CA -3.471 58.618 62.100 -0.018 0.000 1.118 80 T CB 1.266 70.123 68.868 -0.018 0.000 0.948 80 T HN -0.441 7.693 8.240 -0.016 0.096 0.531 81 P HA 0.030 4.442 4.420 -0.014 0.000 0.220 81 P C -1.435 175.856 177.300 -0.015 0.000 1.148 81 P CA 0.979 64.070 63.100 -0.016 0.000 0.803 81 P CB 0.162 31.852 31.700 -0.016 0.000 0.782 82 V N -7.521 112.383 119.914 -0.016 0.000 3.178 82 V HA 0.342 4.615 4.120 -0.015 -0.162 0.302 82 V C -2.095 173.989 176.094 -0.017 0.000 1.262 82 V CA -3.221 59.069 62.300 -0.015 0.000 1.030 82 V CB 2.558 34.372 31.823 -0.014 0.000 1.074 82 V HN -0.837 7.305 8.190 -0.018 0.037 0.438 83 N N 2.609 121.299 118.700 -0.016 0.000 2.440 83 N HA -0.013 4.845 4.740 -0.018 -0.129 0.265 83 N C -0.749 174.752 175.510 -0.015 0.000 1.239 83 N CA 1.246 54.286 53.050 -0.017 0.000 0.909 83 N CB -0.134 38.343 38.487 -0.018 0.000 1.066 83 N HN 0.443 8.814 8.380 -0.016 0.000 0.474 84 I N 4.770 125.331 120.570 -0.015 0.000 2.389 84 I HA 0.272 4.562 4.170 -0.015 -0.129 0.288 84 I C -1.178 174.932 176.117 -0.011 0.000 0.999 84 I CA -0.753 60.539 61.300 -0.014 0.000 1.129 84 I CB 2.560 40.550 38.000 -0.017 0.000 1.288 84 I HN 0.640 8.841 8.210 -0.015 0.000 0.444 85 I N 7.510 128.074 120.570 -0.011 0.000 2.297 85 I HA 0.255 4.422 4.170 -0.005 0.000 0.291 85 I C -0.449 175.662 176.117 -0.010 0.000 1.033 85 I CA -2.962 58.333 61.300 -0.009 0.000 1.253 85 I CB -1.628 36.367 38.000 -0.009 0.000 1.396 85 I HN 0.447 8.650 8.210 -0.013 0.000 0.476 86 G N 4.838 113.634 108.800 -0.007 0.000 2.557 86 G HA2 0.558 4.685 3.960 -0.011 0.000 0.302 86 G HA3 0.558 4.614 3.960 -0.006 -0.099 0.302 86 G C 0.403 175.299 174.900 -0.005 0.000 1.311 86 G CA -1.657 43.438 45.100 -0.008 0.000 1.030 86 G HN -0.082 8.206 8.290 -0.003 0.000 0.509 87 R N -0.976 119.521 120.500 -0.005 0.000 2.127 87 R HA -0.463 3.873 4.340 -0.007 0.000 0.238 87 R C 2.354 178.654 176.300 0.000 0.000 1.134 87 R CA 4.327 60.425 56.100 -0.004 0.000 0.975 87 R CB -0.192 30.106 30.300 -0.003 0.000 0.865 87 R HN 0.157 8.424 8.270 -0.006 0.000 0.447 88 N N -0.685 118.018 118.700 0.005 0.000 2.149 88 N HA -0.238 4.508 4.740 0.010 0.000 0.188 88 N C 1.713 177.229 175.510 0.010 0.000 1.019 88 N CA 2.903 55.959 53.050 0.010 0.000 0.857 88 N CB -0.745 37.752 38.487 0.017 0.000 0.997 88 N HN -0.587 7.773 8.380 0.005 0.023 0.426 89 L N -1.329 119.898 121.223 0.007 0.000 2.408 89 L HA 0.072 4.418 4.340 0.011 0.000 0.215 89 L C 1.455 178.324 176.870 -0.002 0.000 1.081 89 L CA 0.949 55.793 54.840 0.007 0.000 0.840 89 L CB 0.115 42.179 42.059 0.009 0.000 1.002 89 L HN -0.851 7.369 8.230 0.006 0.013 0.468 90 L N -0.585 120.633 121.223 -0.009 0.000 2.083 90 L HA -0.346 3.977 4.340 -0.028 0.000 0.209 90 L C 2.279 179.136 176.870 -0.022 0.000 1.083 90 L CA 3.481 58.309 54.840 -0.021 0.000 0.752 90 L CB -0.477 41.569 42.059 -0.022 0.000 0.899 90 L HN -0.080 8.146 8.230 -0.007 0.000 0.433 91 T N -0.018 114.529 114.554 -0.011 0.000 2.788 91 T HA -0.330 4.013 4.350 -0.013 0.000 0.268 91 T C 2.597 177.294 174.700 -0.004 0.000 1.044 91 T CA 4.290 66.385 62.100 -0.008 0.000 1.139 91 T CB -0.189 68.677 68.868 -0.003 0.000 0.867 91 T HN -0.475 7.760 8.240 -0.007 0.000 0.454 92 Q N -0.014 119.787 119.800 0.002 0.000 2.170 92 Q HA -0.193 4.155 4.340 0.014 0.000 0.203 92 Q C 1.583 177.593 176.000 0.017 0.000 0.976 92 Q CA 2.582 58.393 55.803 0.013 0.000 0.858 92 Q CB -0.060 28.689 28.738 0.019 0.000 0.907 92 Q HN -0.324 7.857 8.270 0.002 0.090 0.433 93 I N -10.177 110.392 120.570 -0.002 0.000 3.793 93 I HA 0.139 4.336 4.170 0.045 0.000 0.315 93 I C 0.032 176.106 176.117 -0.072 0.000 1.275 93 I CA -0.456 60.832 61.300 -0.020 0.000 1.214 93 I CB 0.218 38.177 38.000 -0.068 0.000 1.018 93 I HN -0.892 7.288 8.210 -0.012 0.023 0.439 94 G N 0.024 108.798 108.800 -0.043 0.000 2.132 94 G HA2 -0.355 3.591 3.960 -0.023 0.000 0.228 94 G HA3 -0.355 3.584 3.960 -0.036 0.000 0.228 94 G C -0.260 174.604 174.900 -0.060 0.000 1.000 94 G CA 0.104 45.180 45.100 -0.041 0.000 0.693 94 G HN -0.672 7.425 8.290 -0.028 0.176 0.515 95 C N 0.632 119.892 119.300 -0.065 0.000 2.585 95 C HA 0.046 4.461 4.460 -0.074 0.000 0.406 95 C C -0.496 174.472 174.990 -0.037 0.000 1.312 95 C CA 0.156 59.137 59.018 -0.061 0.000 1.924 95 C CB -1.379 26.322 27.740 -0.064 0.000 2.578 95 C HN -0.371 7.822 8.230 -0.061 0.000 0.580 96 T N 5.246 119.781 114.554 -0.032 0.000 2.906 96 T HA 0.223 4.563 4.350 -0.016 0.000 0.295 96 T C -1.015 173.681 174.700 -0.008 0.000 1.075 96 T CA -1.438 60.651 62.100 -0.020 0.000 1.005 96 T CB 2.013 70.866 68.868 -0.024 0.000 1.136 96 T HN -0.103 8.115 8.240 -0.037 0.000 0.498 97 L N 1.122 122.352 121.223 0.010 0.000 2.334 97 L HA 0.179 4.545 4.340 0.043 0.000 0.277 97 L C -0.599 176.300 176.870 0.048 0.000 1.075 97 L CA -0.280 54.590 54.840 0.051 0.000 0.804 97 L CB 0.388 42.506 42.059 0.098 0.000 1.174 97 L HN 0.001 8.236 8.230 0.008 0.000 0.438 98 N N 3.087 121.842 118.700 0.092 0.000 2.336 98 N HA 0.290 4.983 4.740 -0.079 0.000 0.290 98 N C -1.734 173.873 175.510 0.161 0.000 1.058 98 N CA -0.140 52.927 53.050 0.028 0.000 0.865 98 N CB 2.131 40.618 38.487 0.000 0.000 1.581 98 N HN 0.232 8.685 8.380 0.122 0.000 0.480 99 F N 0.000 119.933 119.950 -0.028 0.000 2.286 99 F HA 0.000 4.511 4.527 -0.027 0.000 0.279 99 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 99 F CB 0.000 38.978 39.000 -0.036 0.000 1.145 99 F HN 0.000 8.113 8.300 -0.311 0.000 0.574