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_B 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 4.439 4.420 0.032 0.000 0.216 1 P C 0.000 177.303 177.300 0.004 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 1.447 121.254 119.800 0.012 0.000 2.322 2 Q HA 0.288 4.628 4.340 -0.001 0.000 0.265 2 Q C -0.805 175.202 176.000 0.013 0.000 0.985 2 Q CA -0.317 55.491 55.803 0.008 0.000 0.849 2 Q CB 1.033 29.779 28.738 0.014 0.000 1.274 2 Q HN 0.104 8.386 8.270 0.019 0.000 0.449 3 I N 5.096 125.668 120.570 0.003 0.000 2.389 3 I HA 0.202 4.385 4.170 0.021 0.000 0.288 3 I C -0.017 176.095 176.117 -0.008 0.000 0.999 3 I CA -0.430 60.873 61.300 0.007 0.000 1.129 3 I CB 0.956 38.956 38.000 0.000 0.000 1.288 3 I HN 0.179 8.386 8.210 -0.005 0.000 0.444 4 T N 3.865 118.421 114.554 0.004 0.000 2.754 4 T HA 0.171 4.460 4.350 -0.103 0.000 0.286 4 T C -0.059 174.594 174.700 -0.078 0.000 0.997 4 T CA -1.043 61.023 62.100 -0.058 0.000 0.982 4 T CB 1.397 70.254 68.868 -0.018 0.000 1.027 4 T HN 0.129 8.391 8.240 0.037 0.000 0.529 5 L N -1.313 119.783 121.223 -0.212 0.000 3.122 5 L HA 0.358 4.660 4.340 -0.063 0.000 0.274 5 L C 0.104 176.915 176.870 -0.098 0.000 1.222 5 L CA -0.617 54.136 54.840 -0.145 0.000 1.028 5 L CB 0.394 42.350 42.059 -0.172 0.000 1.386 5 L HN 0.175 8.176 8.230 -0.382 0.000 0.578 6 W N 0.357 121.651 121.300 -0.012 0.000 2.338 6 W HA -0.239 4.413 4.660 -0.013 0.000 0.304 6 W C 0.506 177.018 176.519 -0.012 0.000 1.212 6 W CA 0.826 58.164 57.345 -0.011 0.000 1.264 6 W CB -0.114 29.341 29.460 -0.008 0.000 1.142 6 W HN -0.228 7.912 8.180 -0.066 0.000 0.512 7 K N -2.998 117.533 120.400 0.219 0.000 2.352 7 K HA 0.325 4.709 4.320 0.107 0.000 0.240 7 K C -1.171 175.468 176.600 0.066 0.000 1.017 7 K CA -1.660 54.697 56.287 0.118 0.000 0.851 7 K CB 1.762 34.321 32.500 0.099 0.000 1.261 7 K HN -0.623 7.748 8.250 0.228 0.015 0.451 8 R N 1.092 121.616 120.500 0.041 0.000 2.538 8 R HA -0.083 4.264 4.340 0.012 0.000 0.282 8 R C -1.259 175.053 176.300 0.019 0.000 1.009 8 R CA -0.626 55.486 56.100 0.020 0.000 1.063 8 R CB -0.620 29.688 30.300 0.013 0.000 0.945 8 R HN 0.317 8.612 8.270 0.041 0.000 0.414 9 P HA 0.101 4.530 4.420 0.015 0.000 0.244 9 P C -2.146 175.157 177.300 0.004 0.000 1.769 9 P CA -0.441 62.663 63.100 0.007 0.000 1.102 9 P CB -0.836 30.860 31.700 -0.005 0.000 1.937 10 L N 4.014 125.243 121.223 0.010 0.000 2.276 10 L HA 0.530 5.078 4.340 0.004 -0.206 0.286 10 L C 0.036 176.912 176.870 0.009 0.000 1.061 10 L CA -0.681 54.163 54.840 0.007 0.000 0.807 10 L CB 0.941 43.005 42.059 0.008 0.000 1.177 10 L HN -0.254 7.939 8.230 0.015 0.047 0.429 11 V N -0.355 119.563 119.914 0.006 0.000 3.141 11 V HA 0.581 4.708 4.120 0.012 0.000 0.312 11 V C -1.438 174.661 176.094 0.009 0.000 1.157 11 V CA -3.341 58.964 62.300 0.009 0.000 1.041 11 V CB 3.567 35.396 31.823 0.009 0.000 1.071 11 V HN 0.704 8.897 8.190 0.004 0.000 0.441 12 T N 3.585 118.147 114.554 0.013 0.000 2.832 12 T HA 0.526 5.070 4.350 0.007 -0.189 0.296 12 T C -0.096 174.612 174.700 0.013 0.000 0.968 12 T CA 1.052 63.159 62.100 0.011 0.000 1.107 12 T CB 0.415 69.291 68.868 0.012 0.000 0.916 12 T HN 0.213 8.463 8.240 0.016 0.000 0.517 13 I N 0.650 121.224 120.570 0.008 0.000 2.957 13 I HA 1.061 5.399 4.170 0.015 -0.159 0.310 13 I C -2.439 173.680 176.117 0.003 0.000 1.063 13 I CA -3.300 58.005 61.300 0.008 0.000 1.033 13 I CB 4.365 42.367 38.000 0.004 0.000 1.230 13 I HN 0.765 8.977 8.210 0.004 0.000 0.447 14 R N 2.795 123.297 120.500 0.003 0.000 2.439 14 R HA 0.912 5.461 4.340 -0.007 -0.213 0.310 14 R C -2.190 174.105 176.300 -0.008 0.000 0.955 14 R CA -1.510 54.588 56.100 -0.003 0.000 0.853 14 R CB 3.514 33.814 30.300 0.000 0.000 1.171 14 R HN 0.337 8.612 8.270 0.007 0.000 0.449 15 I N 5.960 126.519 120.570 -0.018 0.000 2.710 15 I HA 0.375 4.531 4.170 -0.023 0.000 0.290 15 I C -1.227 174.865 176.117 -0.042 0.000 1.318 15 I CA -1.017 60.266 61.300 -0.029 0.000 1.045 15 I CB 3.543 41.523 38.000 -0.033 0.000 1.307 15 I HN 0.452 8.650 8.210 -0.020 0.000 0.424 16 G N 8.005 116.776 108.800 -0.048 0.000 2.179 16 G HA2 -0.363 3.559 3.960 -0.063 0.000 0.257 16 G HA3 -0.363 3.547 3.960 -0.083 0.000 0.257 16 G C -0.225 174.648 174.900 -0.044 0.000 1.010 16 G CA 0.905 45.968 45.100 -0.062 0.000 0.736 16 G HN 1.090 9.355 8.290 -0.041 0.000 0.513 17 G N -2.455 106.327 108.800 -0.030 0.000 2.176 17 G HA2 -0.396 3.554 3.960 -0.017 0.000 0.253 17 G HA3 -0.396 3.551 3.960 -0.023 0.000 0.253 17 G C -0.486 174.401 174.900 -0.022 0.000 0.979 17 G CA -0.093 44.994 45.100 -0.023 0.000 0.641 17 G HN 0.299 8.540 8.290 -0.027 0.033 0.530 18 Q N -0.637 119.148 119.800 -0.025 0.000 2.342 18 Q HA 0.287 4.615 4.340 -0.019 0.000 0.267 18 Q C -1.135 174.855 176.000 -0.017 0.000 1.038 18 Q CA -1.638 54.152 55.803 -0.022 0.000 0.832 18 Q CB 2.950 31.671 28.738 -0.028 0.000 1.323 18 Q HN -0.327 7.761 8.270 -0.029 0.164 0.448 19 L N 2.671 123.887 121.223 -0.012 0.000 2.305 19 L HA 0.601 5.132 4.340 -0.007 -0.195 0.281 19 L C 0.273 177.137 176.870 -0.010 0.000 1.085 19 L CA -0.418 54.417 54.840 -0.008 0.000 0.813 19 L CB 0.658 42.714 42.059 -0.005 0.000 1.157 19 L HN 0.410 8.632 8.230 -0.012 0.000 0.436 20 K N 3.087 123.482 120.400 -0.008 0.000 2.480 20 K HA 0.345 4.660 4.320 -0.009 0.000 0.258 20 K C -2.157 174.440 176.600 -0.004 0.000 0.990 20 K CA -1.961 54.320 56.287 -0.009 0.000 0.857 20 K CB 4.010 36.502 32.500 -0.014 0.000 1.384 20 K HN 0.568 8.814 8.250 -0.006 0.000 0.446 21 E N 1.117 121.314 120.200 -0.004 0.000 2.227 21 E HA 0.399 4.929 4.350 0.001 -0.180 0.282 21 E C -1.452 175.146 176.600 -0.003 0.000 1.015 21 E CA -0.974 55.425 56.400 -0.002 0.000 0.823 21 E CB 1.594 31.293 29.700 -0.001 0.000 1.081 21 E HN 0.262 8.619 8.360 -0.006 0.000 0.396 22 A N 4.830 127.648 122.820 -0.002 0.000 2.572 22 A HA 0.400 4.844 4.320 -0.006 -0.127 0.295 22 A C -2.843 174.738 177.584 -0.004 0.000 1.072 22 A CA -1.332 50.702 52.037 -0.004 0.000 0.691 22 A CB 3.934 22.931 19.000 -0.005 0.000 1.291 22 A HN 0.578 8.728 8.150 0.000 0.000 0.404 23 L N 2.175 123.395 121.223 -0.006 0.000 2.281 23 L HA 0.312 4.802 4.340 -0.005 -0.152 0.285 23 L C -1.223 175.641 176.870 -0.010 0.000 1.074 23 L CA -1.167 53.669 54.840 -0.007 0.000 0.817 23 L CB 1.821 43.874 42.059 -0.009 0.000 1.168 23 L HN 0.146 8.372 8.230 -0.007 0.000 0.434 24 L N 7.632 128.848 121.223 -0.011 0.000 2.407 24 L HA 0.044 4.375 4.340 -0.014 0.000 0.282 24 L C -0.736 176.124 176.870 -0.017 0.000 1.110 24 L CA 0.256 55.087 54.840 -0.015 0.000 0.863 24 L CB -0.687 41.361 42.059 -0.019 0.000 1.207 24 L HN 0.219 8.443 8.230 -0.009 0.000 0.454 25 D N 5.091 125.482 120.400 -0.016 0.000 2.454 25 D HA 0.347 4.975 4.640 -0.020 0.000 0.247 25 D C 0.254 176.544 176.300 -0.017 0.000 1.129 25 D CA -1.271 52.718 54.000 -0.018 0.000 0.877 25 D CB 1.583 42.373 40.800 -0.018 0.000 1.082 25 D HN -0.026 8.336 8.370 -0.015 0.000 0.537 26 T N 1.957 116.501 114.554 -0.017 0.000 3.072 26 T HA -0.177 4.166 4.350 -0.011 0.000 0.266 26 T C 1.005 175.696 174.700 -0.014 0.000 1.127 26 T CA 1.697 63.789 62.100 -0.013 0.000 1.107 26 T CB -0.054 68.808 68.868 -0.010 0.000 0.910 26 T HN 0.379 8.607 8.240 -0.020 0.000 0.513 27 G N 0.259 109.047 108.800 -0.020 0.000 2.712 27 G HA2 -0.032 3.916 3.960 -0.020 0.000 0.212 27 G HA3 -0.032 3.912 3.960 -0.027 0.000 0.212 27 G C -0.959 173.927 174.900 -0.023 0.000 1.142 27 G CA -0.286 44.801 45.100 -0.022 0.000 0.789 27 G HN -0.441 8.006 8.290 -0.022 -0.170 0.535 28 A N 0.917 123.725 122.820 -0.020 0.000 2.274 28 A HA 0.093 4.398 4.320 -0.025 0.000 0.309 28 A C -0.978 176.600 177.584 -0.011 0.000 1.226 28 A CA -1.110 50.916 52.037 -0.019 0.000 0.853 28 A CB 1.298 20.288 19.000 -0.018 0.000 1.146 28 A HN -0.792 7.380 8.150 -0.018 -0.034 0.518 29 D N 3.247 123.642 120.400 -0.008 0.000 2.178 29 D HA -0.200 4.441 4.640 0.001 0.000 0.202 29 D C -0.149 176.155 176.300 0.006 0.000 0.974 29 D CA 2.568 56.568 54.000 0.001 0.000 0.841 29 D CB 0.330 41.133 40.800 0.005 0.000 0.953 29 D HN 0.500 8.863 8.370 -0.013 0.000 0.478 30 D N -4.618 115.786 120.400 0.007 0.000 2.714 30 D HA 0.258 5.066 4.640 0.017 -0.158 0.278 30 D C -0.453 175.854 176.300 0.012 0.000 1.102 30 D CA -0.919 53.090 54.000 0.015 0.000 1.108 30 D CB 3.620 44.434 40.800 0.025 0.000 1.444 30 D HN -0.589 7.747 8.370 0.002 0.036 0.568 31 T N 2.149 116.715 114.554 0.019 0.000 2.779 31 T HA 0.385 4.875 4.350 0.008 -0.136 0.280 31 T C -1.828 172.885 174.700 0.020 0.000 0.987 31 T CA 0.063 62.172 62.100 0.016 0.000 0.966 31 T CB 1.553 70.431 68.868 0.018 0.000 0.933 31 T HN 0.309 8.565 8.240 0.027 0.000 0.442 32 V N 7.434 127.354 119.914 0.010 0.000 2.577 32 V HA 0.612 4.948 4.120 0.022 -0.202 0.303 32 V C -2.840 173.254 176.094 0.001 0.000 1.042 32 V CA -2.686 59.621 62.300 0.011 0.000 0.872 32 V CB 3.117 34.944 31.823 0.007 0.000 0.998 32 V HN 0.243 8.436 8.190 0.004 0.000 0.423 33 L N 7.668 128.890 121.223 -0.002 0.000 2.331 33 L HA 0.408 4.836 4.340 -0.014 -0.097 0.275 33 L C -0.700 176.159 176.870 -0.019 0.000 1.022 33 L CA -1.785 53.046 54.840 -0.015 0.000 0.812 33 L CB 2.003 44.046 42.059 -0.027 0.000 1.257 33 L HN 0.798 9.031 8.230 0.006 0.000 0.435 34 E N 1.446 121.633 120.200 -0.022 0.000 2.467 34 E HA -0.236 4.101 4.350 -0.021 0.000 0.264 34 E C 0.023 176.603 176.600 -0.033 0.000 1.020 34 E CA 1.083 57.469 56.400 -0.024 0.000 0.945 34 E CB 0.478 30.165 29.700 -0.022 0.000 0.942 34 E HN -0.299 8.353 8.360 -0.020 -0.304 0.449 35 E N 2.459 122.639 120.200 -0.033 0.000 2.652 35 E HA -0.266 4.054 4.350 -0.050 0.000 0.255 35 E C -0.958 175.613 176.600 -0.049 0.000 0.952 35 E CA 1.827 58.201 56.400 -0.043 0.000 0.947 35 E CB 0.156 29.833 29.700 -0.039 0.000 0.912 35 E HN 0.027 8.370 8.360 -0.028 0.000 0.489 36 M N 3.017 122.578 119.600 -0.065 0.000 2.471 36 M HA 0.171 4.617 4.480 -0.057 0.000 0.284 36 M C -1.280 174.968 176.300 -0.087 0.000 1.203 36 M CA -1.467 53.791 55.300 -0.071 0.000 0.915 36 M CB 2.978 35.532 32.600 -0.077 0.000 1.734 36 M HN -0.665 7.582 8.290 -0.073 0.000 0.485 37 N N 3.339 121.996 118.700 -0.071 0.000 3.245 37 N HA 0.158 4.859 4.740 -0.065 0.000 0.296 37 N C -1.122 174.339 175.510 -0.081 0.000 1.254 37 N CA -0.807 52.206 53.050 -0.062 0.000 1.190 37 N CB -0.937 37.531 38.487 -0.032 0.000 1.460 37 N HN 0.324 8.668 8.380 -0.060 0.000 0.538 38 L N 4.679 125.810 121.223 -0.153 0.000 2.410 38 L HA 0.343 4.575 4.340 -0.180 0.000 0.273 38 L C -1.815 174.964 176.870 -0.151 0.000 1.152 38 L CA -2.625 52.071 54.840 -0.240 0.000 0.855 38 L CB 1.278 43.021 42.059 -0.527 0.000 1.129 38 L HN -0.512 7.552 8.230 -0.173 0.062 0.463 39 P HA 0.153 4.634 4.420 0.100 0.000 0.274 39 P C -0.892 176.498 177.300 0.151 0.000 1.246 39 P CA -0.185 62.949 63.100 0.056 0.000 0.795 39 P CB 0.590 32.311 31.700 0.035 0.000 1.006 40 G N -1.216 107.743 108.800 0.265 0.000 2.392 40 G HA2 -0.235 3.855 3.960 0.216 0.000 0.677 40 G HA3 -0.235 3.945 3.960 0.367 0.000 0.677 40 G C -0.946 174.198 174.900 0.407 0.000 1.334 40 G CA -0.805 44.490 45.100 0.325 0.000 0.961 40 G HN -0.147 8.284 8.290 0.234 0.000 0.616 41 K N 0.779 121.324 120.400 0.242 0.000 2.258 41 K HA 0.314 4.645 4.320 0.017 0.000 0.264 41 K C -0.656 175.969 176.600 0.042 0.000 1.007 41 K CA 0.002 56.346 56.287 0.095 0.000 0.941 41 K CB 0.680 33.182 32.500 0.004 0.000 0.966 41 K HN 0.148 nan 8.250 nan 0.000 0.480 42 W N -2.482 118.657 121.300 -0.267 0.000 3.042 42 W HA 0.721 5.239 4.660 -0.502 -0.160 0.342 42 W C -2.110 174.257 176.519 -0.253 0.000 1.240 42 W CA -1.855 55.202 57.345 -0.481 0.000 1.166 42 W CB 2.613 31.504 29.460 -0.948 0.000 1.469 42 W HN -0.236 7.655 8.180 -0.481 0.000 0.579 43 K N -1.463 118.947 120.400 0.017 0.000 2.426 43 K HA 0.573 4.734 4.320 -0.264 0.000 0.251 43 K C -2.515 174.219 176.600 0.222 0.000 0.941 43 K CA -3.086 53.180 56.287 -0.035 0.000 0.808 43 K CB 1.563 34.025 32.500 -0.063 0.000 1.265 43 K HN -0.000 8.302 8.250 0.087 0.000 0.432 44 P HA 0.405 5.179 4.420 0.341 -0.150 0.275 44 P C -0.797 176.579 177.300 0.128 0.000 1.228 44 P CA -0.695 62.553 63.100 0.247 0.000 0.786 44 P CB 0.799 32.625 31.700 0.210 0.000 0.927 45 K N 1.879 122.350 120.400 0.118 0.000 2.532 45 K HA 0.300 4.668 4.320 0.080 0.000 0.265 45 K C -1.960 174.701 176.600 0.102 0.000 0.948 45 K CA -0.572 55.770 56.287 0.093 0.000 0.842 45 K CB 3.673 36.226 32.500 0.088 0.000 1.392 45 K HN 0.095 8.423 8.250 0.130 0.000 0.436 46 M N 4.261 123.932 119.600 0.119 0.000 2.364 46 M HA 0.734 5.498 4.480 0.175 -0.179 0.334 46 M C -0.352 176.116 176.300 0.280 0.000 1.107 46 M CA -0.714 54.701 55.300 0.192 0.000 0.988 46 M CB 2.095 34.784 32.600 0.149 0.000 1.673 46 M HN 0.187 8.539 8.290 0.104 0.000 0.441 47 I N -1.552 119.171 120.570 0.254 0.000 2.646 47 I HA 0.707 4.957 4.170 0.133 0.000 0.299 47 I C -1.785 174.209 176.117 -0.205 0.000 1.036 47 I CA -1.983 59.373 61.300 0.093 0.000 1.074 47 I CB 3.491 41.503 38.000 0.020 0.000 1.258 47 I HN 0.507 8.848 8.210 0.218 0.000 0.430 48 G N 1.286 109.674 108.800 -0.687 0.000 2.620 48 G HA2 0.798 4.266 3.960 -1.100 0.000 0.301 48 G HA3 0.798 3.087 3.960 -2.785 0.000 0.301 48 G C -1.392 173.121 174.900 -0.645 0.000 1.347 48 G CA -0.706 43.583 45.100 -1.353 0.000 0.971 48 G HN -0.027 8.001 8.290 -0.438 0.000 0.488 49 G N -0.509 108.009 108.800 -0.470 0.000 2.604 49 G HA2 0.315 4.141 3.960 -0.223 0.000 0.242 49 G HA3 0.315 4.161 3.960 -0.191 0.000 0.242 49 G C -1.372 173.432 174.900 -0.160 0.000 1.208 49 G CA -0.227 44.728 45.100 -0.243 0.000 0.912 49 G HN -0.055 7.936 8.290 -0.499 0.000 0.502 50 I N 1.481 121.991 120.570 -0.099 0.000 2.741 50 I HA -0.211 3.929 4.170 -0.052 0.000 0.288 50 I C 1.086 177.172 176.117 -0.053 0.000 1.192 50 I CA 2.412 63.675 61.300 -0.061 0.000 1.426 50 I CB -1.229 36.745 38.000 -0.045 0.000 1.367 50 I HN 0.416 8.569 8.210 -0.094 0.000 0.563 51 G N 7.141 115.923 108.800 -0.031 0.000 2.217 51 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.246 51 G HA3 -0.283 3.669 3.960 -0.014 0.000 0.246 51 G C -0.588 174.315 174.900 0.005 0.000 0.990 51 G CA -0.608 44.485 45.100 -0.012 0.000 0.627 51 G HN 0.551 8.826 8.290 -0.025 0.000 0.522 52 G N -0.287 108.504 108.800 -0.017 0.000 2.384 52 G HA2 -0.209 3.826 3.960 0.125 0.000 0.204 52 G HA3 -0.209 3.825 3.960 0.123 0.000 0.204 52 G C -2.318 172.553 174.900 -0.048 0.000 1.237 52 G CA -0.537 44.600 45.100 0.063 0.000 1.060 52 G HN -0.287 7.901 8.290 -0.062 0.065 0.514 53 F N 0.247 120.200 119.950 0.005 0.000 2.470 53 F HA 0.878 5.607 4.527 0.006 -0.198 0.329 53 F C 0.857 176.661 175.800 0.006 0.000 1.072 53 F CA -1.656 56.348 58.000 0.006 0.000 0.989 53 F CB 2.858 41.863 39.000 0.008 0.000 1.193 53 F HN -0.144 8.392 8.300 0.393 0.000 0.481 54 I N -2.926 117.744 120.570 0.167 0.000 2.785 54 I HA 0.560 4.792 4.170 0.104 0.000 0.302 54 I C -2.075 174.112 176.117 0.117 0.000 1.069 54 I CA -1.720 59.644 61.300 0.107 0.000 1.045 54 I CB 3.542 41.570 38.000 0.046 0.000 1.236 54 I HN 0.783 9.077 8.210 0.140 0.000 0.429 55 K N 4.172 124.621 120.400 0.081 0.000 2.234 55 K HA 0.560 5.097 4.320 0.089 -0.164 0.282 55 K C -0.274 176.351 176.600 0.042 0.000 1.039 55 K CA -0.475 55.854 56.287 0.070 0.000 0.928 55 K CB 1.160 33.696 32.500 0.060 0.000 1.039 55 K HN 0.146 8.437 8.250 0.068 0.000 0.470 56 V N 0.558 120.500 119.914 0.046 0.000 3.141 56 V HA 0.653 4.853 4.120 -0.013 -0.089 0.312 56 V C -1.951 174.150 176.094 0.013 0.000 1.157 56 V CA -3.419 58.891 62.300 0.017 0.000 1.041 56 V CB 3.685 35.530 31.823 0.036 0.000 1.071 56 V HN 0.646 8.877 8.190 0.068 0.000 0.441 57 R N -1.137 119.332 120.500 -0.052 0.000 2.294 57 R HA 0.277 4.642 4.340 0.043 0.000 0.319 57 R C -1.240 175.067 176.300 0.013 0.000 0.984 57 R CA -1.294 54.747 56.100 -0.099 0.000 0.861 57 R CB 1.406 31.376 30.300 -0.549 0.000 1.104 57 R HN 0.424 8.662 8.270 -0.053 0.000 0.451 58 Q N 5.294 125.119 119.800 0.043 0.000 2.303 58 Q HA 0.228 4.634 4.340 0.110 0.000 0.257 58 Q C -1.590 174.374 176.000 -0.059 0.000 0.941 58 Q CA -0.848 54.986 55.803 0.051 0.000 0.931 58 Q CB 2.188 30.965 28.738 0.066 0.000 1.215 58 Q HN 0.408 8.753 8.270 0.126 0.000 0.437 59 Y N 6.991 127.362 120.300 0.117 0.000 2.377 59 Y HA 0.335 4.973 4.550 0.146 0.000 0.339 59 Y C -0.916 175.028 175.900 0.073 0.000 1.011 59 Y CA -0.926 57.240 58.100 0.111 0.000 1.093 59 Y CB 2.315 40.825 38.460 0.083 0.000 1.201 59 Y HN 0.471 8.939 8.280 0.313 0.000 0.455 60 D N 1.316 121.834 120.400 0.195 0.000 2.299 60 D HA 0.244 4.954 4.640 0.116 0.000 0.243 60 D C -0.463 175.903 176.300 0.111 0.000 0.982 60 D CA -0.907 53.167 54.000 0.123 0.000 0.924 60 D CB 2.291 43.137 40.800 0.078 0.000 1.238 60 D HN 0.249 8.736 8.370 0.196 0.000 0.484 61 Q N -2.980 116.868 119.800 0.079 0.000 2.451 61 Q HA -0.359 4.011 4.340 0.050 0.000 0.305 61 Q C -0.899 175.136 176.000 0.059 0.000 1.345 61 Q CA 1.028 56.866 55.803 0.060 0.000 0.854 61 Q CB -1.568 27.201 28.738 0.051 0.000 1.162 61 Q HN 0.408 8.722 8.270 0.072 0.000 0.440 62 I N -0.870 119.737 120.570 0.061 0.000 2.325 62 I HA 0.343 4.534 4.170 0.036 0.000 0.291 62 I C -1.905 174.226 176.117 0.024 0.000 1.019 62 I CA -4.407 56.917 61.300 0.040 0.000 1.302 62 I CB -0.059 37.962 38.000 0.034 0.000 1.401 62 I HN -0.341 7.909 8.210 0.068 0.000 0.485 63 P HA 0.110 4.692 4.420 0.017 -0.152 0.271 63 P C -1.451 175.853 177.300 0.007 0.000 1.216 63 P CA -0.377 62.731 63.100 0.013 0.000 0.771 63 P CB 0.323 32.029 31.700 0.010 0.000 0.864 64 V N 2.601 122.522 119.914 0.013 0.000 2.686 64 V HA 0.383 nan 4.120 nan 0.000 0.306 64 V C -2.054 174.051 176.094 0.020 0.000 1.065 64 V CA -1.406 60.901 62.300 0.011 0.000 0.894 64 V CB 3.296 35.126 31.823 0.011 0.000 1.004 64 V HN 0.271 8.471 8.190 0.017 0.000 0.424 65 E N 6.359 126.571 120.200 0.019 0.000 2.166 65 E HA 0.577 5.108 4.350 0.043 -0.155 0.275 65 E C -1.525 175.098 176.600 0.039 0.000 0.941 65 E CA -2.036 54.384 56.400 0.033 0.000 0.784 65 E CB 3.170 32.884 29.700 0.023 0.000 1.115 65 E HN 0.334 8.701 8.360 0.012 0.000 0.399 66 I N 5.122 125.730 120.570 0.064 0.000 2.390 66 I HA 0.245 4.438 4.170 0.038 0.000 0.283 66 I C 0.010 176.183 176.117 0.094 0.000 1.016 66 I CA -0.702 60.631 61.300 0.055 0.000 1.151 66 I CB 1.086 39.104 38.000 0.030 0.000 1.293 66 I HN 0.653 8.915 8.210 0.086 0.000 0.458 67 C N 9.632 128.977 119.300 0.075 0.000 4.235 67 C HA -0.290 4.212 4.460 0.070 0.000 0.301 67 C C 0.916 176.004 174.990 0.163 0.000 1.409 67 C CA 1.278 60.357 59.018 0.101 0.000 2.024 67 C CB -3.197 24.608 27.740 0.107 0.000 1.286 67 C HN 0.832 9.092 8.230 0.051 0.000 0.746 68 G N -2.240 106.619 108.800 0.100 0.000 2.199 68 G HA2 -0.380 3.581 3.960 0.002 0.000 0.254 68 G HA3 -0.380 3.586 3.960 0.009 0.000 0.254 68 G C -0.826 174.058 174.900 -0.027 0.000 0.982 68 G CA 0.088 45.205 45.100 0.029 0.000 0.632 68 G HN 0.334 8.669 8.290 0.074 0.000 0.529 69 H N 2.288 121.360 119.070 0.002 0.000 2.476 69 H HA 0.168 4.726 4.556 0.003 0.000 0.328 69 H C -0.978 174.352 175.328 0.003 0.000 1.073 69 H CA -0.841 55.208 56.048 0.003 0.000 1.229 69 H CB 1.712 31.476 29.762 0.003 0.000 1.432 69 H HN -0.143 8.121 8.280 0.280 0.184 0.477 70 K N 4.997 125.446 120.400 0.080 0.000 2.218 70 K HA 0.224 4.572 4.320 0.046 0.000 0.276 70 K C -1.266 175.367 176.600 0.055 0.000 1.022 70 K CA 0.262 56.579 56.287 0.050 0.000 0.946 70 K CB 1.270 33.782 32.500 0.021 0.000 1.000 70 K HN 0.496 8.776 8.250 0.049 0.000 0.468 71 A N 2.102 124.947 122.820 0.041 0.000 2.593 71 A HA 0.677 5.091 4.320 0.035 -0.072 0.290 71 A C -2.640 174.961 177.584 0.027 0.000 1.126 71 A CA -1.602 50.456 52.037 0.035 0.000 0.695 71 A CB 4.263 23.284 19.000 0.034 0.000 1.290 71 A HN 0.383 8.555 8.150 0.036 0.000 0.414 72 I N -1.343 119.243 120.570 0.027 0.000 2.710 72 I HA 0.648 5.029 4.170 0.027 -0.195 0.290 72 I C -1.454 174.681 176.117 0.030 0.000 1.318 72 I CA -0.984 60.333 61.300 0.027 0.000 1.045 72 I CB 3.242 41.258 38.000 0.025 0.000 1.307 72 I HN 0.294 8.850 8.210 0.027 -0.330 0.424 73 G N 6.698 115.520 108.800 0.036 0.000 2.356 73 G HA2 0.269 4.254 3.960 0.041 0.000 0.281 73 G HA3 0.269 4.251 3.960 0.037 0.000 0.281 73 G C -2.468 172.465 174.900 0.056 0.000 1.246 73 G CA -0.073 45.052 45.100 0.041 0.000 0.889 73 G HN -0.072 8.240 8.290 0.037 0.000 0.486 74 T N 2.837 117.426 114.554 0.058 0.000 2.851 74 T HA 0.480 5.077 4.350 0.098 -0.188 0.298 74 T C -0.420 174.328 174.700 0.080 0.000 0.977 74 T CA 1.468 63.615 62.100 0.078 0.000 1.126 74 T CB 0.763 69.672 68.868 0.067 0.000 0.916 74 T HN 0.084 8.353 8.240 0.049 0.000 0.529 75 V N 7.425 127.408 119.914 0.115 0.000 2.588 75 V HA 0.143 4.307 4.120 0.073 0.000 0.304 75 V C -2.028 174.165 176.094 0.164 0.000 1.042 75 V CA -1.056 61.306 62.300 0.103 0.000 0.877 75 V CB 3.344 35.205 31.823 0.063 0.000 0.996 75 V HN 0.483 8.764 8.190 0.152 0.000 0.425 76 L N 6.178 127.470 121.223 0.114 0.000 2.322 76 L HA 0.790 5.427 4.340 0.166 -0.198 0.279 76 L C -0.874 176.053 176.870 0.094 0.000 1.036 76 L CA -1.447 53.466 54.840 0.120 0.000 0.807 76 L CB 1.885 43.988 42.059 0.073 0.000 1.226 76 L HN 0.370 8.648 8.230 0.079 0.000 0.433 77 V N 0.247 120.222 119.914 0.101 0.000 2.531 77 V HA 0.826 5.135 4.120 0.014 -0.180 0.301 77 V C -0.524 175.567 176.094 -0.005 0.000 1.034 77 V CA -1.952 60.370 62.300 0.037 0.000 0.865 77 V CB 2.132 33.980 31.823 0.042 0.000 0.995 77 V HN 0.182 8.445 8.190 0.123 0.000 0.424 78 G N 5.446 114.235 108.800 -0.017 0.000 2.348 78 G HA2 0.277 4.386 3.960 -0.043 0.000 0.296 78 G HA3 0.277 4.226 3.960 -0.019 0.000 0.296 78 G C -3.002 171.886 174.900 -0.019 0.000 1.258 78 G CA 1.006 46.090 45.100 -0.026 0.000 0.868 78 G HN 0.158 8.439 8.290 -0.015 0.000 0.488 79 P HA 0.053 4.465 4.420 -0.014 0.000 0.237 79 P C -1.337 175.958 177.300 -0.008 0.000 1.723 79 P CA -0.590 62.504 63.100 -0.010 0.000 0.882 79 P CB -1.476 30.222 31.700 -0.004 0.000 1.810 80 T N 2.325 116.873 114.554 -0.010 0.000 2.919 80 T HA 0.144 4.487 4.350 -0.013 0.000 0.302 80 T C -0.057 174.635 174.700 -0.012 0.000 1.031 80 T CA -3.270 58.823 62.100 -0.012 0.000 1.127 80 T CB 1.139 69.999 68.868 -0.013 0.000 0.952 80 T HN -0.507 7.624 8.240 -0.011 0.103 0.540 81 P HA 0.095 4.509 4.420 -0.010 0.000 0.236 81 P C -1.576 175.717 177.300 -0.011 0.000 1.177 81 P CA 0.746 63.839 63.100 -0.011 0.000 0.773 81 P CB 0.269 31.963 31.700 -0.010 0.000 0.878 82 V N -1.446 118.461 119.914 -0.012 0.000 2.932 82 V HA 0.192 4.456 4.120 -0.010 -0.150 0.307 82 V C -2.417 173.670 176.094 -0.012 0.000 1.147 82 V CA -2.609 59.685 62.300 -0.011 0.000 0.951 82 V CB 3.370 35.186 31.823 -0.011 0.000 1.031 82 V HN -0.790 7.333 8.190 -0.013 0.059 0.426 83 N N 8.195 126.888 118.700 -0.011 0.000 2.468 83 N HA 0.041 4.898 4.740 -0.012 -0.125 0.265 83 N C -0.929 174.575 175.510 -0.010 0.000 1.199 83 N CA 1.267 54.310 53.050 -0.011 0.000 0.928 83 N CB 0.329 38.809 38.487 -0.012 0.000 1.059 83 N HN -0.025 8.471 8.380 -0.011 -0.123 0.467 84 I N 4.208 124.773 120.570 -0.009 0.000 2.447 84 I HA 0.254 4.550 4.170 -0.009 -0.132 0.287 84 I C -1.479 174.634 176.117 -0.006 0.000 1.023 84 I CA -0.746 60.548 61.300 -0.009 0.000 1.083 84 I CB 3.041 41.034 38.000 -0.012 0.000 1.245 84 I HN 0.613 8.818 8.210 -0.008 0.000 0.434 85 I N 7.186 127.753 120.570 -0.006 0.000 2.312 85 I HA 0.246 4.416 4.170 -0.001 0.000 0.291 85 I C -0.418 175.696 176.117 -0.006 0.000 1.031 85 I CA -2.775 58.523 61.300 -0.004 0.000 1.293 85 I CB -1.206 36.791 38.000 -0.005 0.000 1.403 85 I HN 0.347 8.552 8.210 -0.008 0.000 0.484 86 G N 4.679 113.478 108.800 -0.002 0.000 2.753 86 G HA2 0.598 4.737 3.960 -0.007 0.000 0.285 86 G HA3 0.598 4.827 3.960 -0.002 -0.270 0.285 86 G C 0.278 175.177 174.900 -0.001 0.000 1.344 86 G CA -1.600 43.498 45.100 -0.003 0.000 1.050 86 G HN -0.018 8.273 8.290 0.002 0.000 0.532 87 R N -0.733 119.766 120.500 -0.001 0.000 2.120 87 R HA -0.381 3.957 4.340 -0.003 0.000 0.234 87 R C 2.101 178.404 176.300 0.004 0.000 1.123 87 R CA 4.350 60.450 56.100 -0.000 0.000 0.975 87 R CB -0.090 30.211 30.300 0.001 0.000 0.866 87 R HN 0.116 8.385 8.270 -0.001 0.000 0.446 88 N N -0.452 118.253 118.700 0.009 0.000 2.149 88 N HA -0.258 4.489 4.740 0.013 0.000 0.188 88 N C 0.993 176.510 175.510 0.013 0.000 1.019 88 N CA 2.966 56.024 53.050 0.013 0.000 0.857 88 N CB -0.746 37.753 38.487 0.019 0.000 0.997 88 N HN -0.557 7.803 8.380 0.009 0.025 0.426 89 L N -1.740 119.490 121.223 0.011 0.000 2.357 89 L HA 0.024 4.372 4.340 0.014 0.000 0.211 89 L C 1.680 178.551 176.870 0.002 0.000 1.075 89 L CA 0.853 55.699 54.840 0.010 0.000 0.830 89 L CB 0.176 42.243 42.059 0.012 0.000 0.996 89 L HN -0.914 7.305 8.230 0.009 0.016 0.467 90 L N -0.904 120.316 121.223 -0.005 0.000 2.079 90 L HA -0.451 3.873 4.340 -0.025 0.000 0.210 90 L C 1.974 178.835 176.870 -0.015 0.000 1.081 90 L CA 3.685 58.514 54.840 -0.017 0.000 0.752 90 L CB -0.436 41.613 42.059 -0.018 0.000 0.896 90 L HN -0.143 8.085 8.230 -0.003 0.000 0.433 91 T N -4.448 110.103 114.554 -0.006 0.000 2.867 91 T HA -0.323 4.023 4.350 -0.007 0.000 0.268 91 T C 2.643 177.344 174.700 0.002 0.000 1.057 91 T CA 3.019 65.117 62.100 -0.003 0.000 1.136 91 T CB -0.314 68.555 68.868 0.002 0.000 0.874 91 T HN -0.309 7.930 8.240 -0.002 0.000 0.466 92 Q N 0.224 120.029 119.800 0.007 0.000 2.291 92 Q HA -0.156 4.195 4.340 0.019 0.000 0.205 92 Q C 1.199 177.214 176.000 0.026 0.000 0.970 92 Q CA 2.182 57.996 55.803 0.018 0.000 0.876 92 Q CB 0.037 28.789 28.738 0.023 0.000 0.935 92 Q HN -0.456 7.691 8.270 0.007 0.127 0.455 93 I N -9.422 111.153 120.570 0.008 0.000 3.883 93 I HA 0.212 4.417 4.170 0.058 0.000 0.326 93 I C 0.106 176.199 176.117 -0.041 0.000 1.283 93 I CA -0.710 60.587 61.300 -0.005 0.000 1.161 93 I CB 0.176 38.135 38.000 -0.067 0.000 1.012 93 I HN -0.906 7.266 8.210 -0.004 0.036 0.421 94 G N 0.614 109.401 108.800 -0.021 0.000 2.137 94 G HA2 -0.392 3.563 3.960 -0.009 0.000 0.237 94 G HA3 -0.392 3.561 3.960 -0.012 0.000 0.237 94 G C -0.604 174.271 174.900 -0.042 0.000 1.002 94 G CA 0.382 45.469 45.100 -0.021 0.000 0.702 94 G HN -0.619 7.498 8.290 -0.011 0.166 0.515 95 C N 0.013 119.283 119.300 -0.051 0.000 2.593 95 C HA 0.084 4.505 4.460 -0.065 0.000 0.409 95 C C -0.478 174.494 174.990 -0.029 0.000 1.304 95 C CA -0.270 58.717 59.018 -0.053 0.000 2.007 95 C CB -0.752 26.953 27.740 -0.057 0.000 2.614 95 C HN -0.502 7.699 8.230 -0.047 0.000 0.585 96 T N 5.365 119.905 114.554 -0.025 0.000 2.916 96 T HA 0.153 4.498 4.350 -0.009 0.000 0.292 96 T C -1.320 173.380 174.700 0.000 0.000 1.055 96 T CA -1.643 60.450 62.100 -0.012 0.000 1.009 96 T CB 1.978 70.837 68.868 -0.016 0.000 1.118 96 T HN -0.170 8.052 8.240 -0.030 0.000 0.497 97 L N 1.393 122.629 121.223 0.021 0.000 2.275 97 L HA 0.220 4.591 4.340 0.051 0.000 0.288 97 L C -0.811 176.106 176.870 0.079 0.000 1.046 97 L CA -0.218 54.660 54.840 0.063 0.000 0.805 97 L CB 0.756 42.868 42.059 0.088 0.000 1.193 97 L HN 0.100 8.342 8.230 0.020 0.000 0.426 98 N N 4.989 123.749 118.700 0.101 0.000 2.249 98 N HA 0.350 5.058 4.740 -0.053 0.000 0.296 98 N C -1.549 174.070 175.510 0.182 0.000 1.051 98 N CA -0.282 52.794 53.050 0.044 0.000 0.815 98 N CB 1.795 40.280 38.487 -0.003 0.000 1.487 98 N HN 0.265 8.708 8.380 0.105 0.000 0.475 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.502 4.527 -0.041 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.048 0.000 1.145 99 F HN 0.000 8.085 8.300 -0.359 0.000 0.574