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 1acp_1_A DATA FIRST_RESID 1 DATA SEQUENCE STIEERVKKI IGEQLGVKQE EVTNNASFVE DLGADSLDTV ELVMALEEEF DATA SEQUENCE DTEIPDEEAE KITTVQAAID YINGHQA 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 S HA 0.000 4.522 4.470 0.086 0.000 0.000 1 S C 0.000 174.548 174.600 -0.087 0.000 0.000 1 S CA 0.000 58.087 58.200 -0.189 0.000 0.000 1 S CB 0.000 62.722 63.200 -0.797 0.000 0.000 2 T N 3.295 117.894 114.554 0.075 0.000 2.788 2 T HA -0.210 4.365 4.350 0.027 -0.209 0.268 2 T C 0.538 175.245 174.700 0.011 0.000 1.044 2 T CA 2.195 64.328 62.100 0.054 0.000 1.139 2 T CB 0.210 69.131 68.868 0.088 0.000 0.867 2 T HN 0.538 8.887 8.240 0.182 0.000 0.454 3 I N -7.804 112.793 120.570 0.046 0.000 4.826 3 I HA -0.529 3.306 4.170 -0.557 0.000 0.193 3 I C -0.224 175.969 176.117 0.127 0.000 0.700 3 I CA 2.951 64.176 61.300 -0.126 0.000 1.606 3 I CB -0.968 36.914 38.000 -0.196 0.000 3.053 3 I HN -0.276 8.081 8.210 0.245 0.000 0.897 4 E N 1.473 121.716 120.200 0.073 0.000 2.060 4 E HA -0.242 4.141 4.350 0.055 0.000 0.189 4 E C 1.689 178.335 176.600 0.077 0.000 0.974 4 E CA 2.808 59.244 56.400 0.059 0.000 0.808 4 E CB -0.249 29.464 29.700 0.022 0.000 0.768 4 E HN 0.073 8.456 8.360 0.037 0.000 0.453 5 E N 1.352 121.595 120.200 0.072 0.000 2.033 5 E HA -0.384 3.982 4.350 0.028 0.000 0.199 5 E C 2.277 178.900 176.600 0.039 0.000 1.011 5 E CA 3.389 59.816 56.400 0.045 0.000 0.815 5 E CB -0.639 29.083 29.700 0.036 0.000 0.755 5 E HN 0.311 8.714 8.360 0.072 0.000 0.451 6 R N -3.216 117.320 120.500 0.060 0.000 2.090 6 R HA -0.144 4.162 4.340 -0.057 0.000 0.228 6 R C 2.539 178.854 176.300 0.024 0.000 1.110 6 R CA 2.087 58.170 56.100 -0.028 0.000 0.973 6 R CB -0.782 29.401 30.300 -0.194 0.000 0.869 6 R HN -0.076 8.264 8.270 0.118 0.000 0.440 7 V N -2.416 117.664 119.914 0.277 0.000 2.311 7 V HA -0.349 4.011 4.120 0.240 -0.096 0.256 7 V C 1.321 177.459 176.094 0.072 0.000 1.077 7 V CA 3.159 65.601 62.300 0.237 0.000 1.067 7 V CB -0.783 31.225 31.823 0.308 0.000 0.659 7 V HN 0.279 8.602 8.190 0.408 0.111 0.451 8 K N 0.111 120.538 120.400 0.045 0.000 3.844 8 K HA -0.093 4.256 4.320 -0.003 -0.031 0.187 8 K C 1.403 177.991 176.600 -0.020 0.000 1.145 8 K CA 0.861 57.151 56.287 0.006 0.000 1.712 8 K CB 0.275 32.780 32.500 0.009 0.000 2.385 8 K HN -0.011 8.061 8.250 0.061 0.215 0.570 9 K N -0.872 119.515 120.400 -0.021 0.000 3.507 9 K HA -0.391 3.919 4.320 -0.018 0.000 0.224 9 K C -0.176 176.410 176.600 -0.023 0.000 0.801 9 K CA 2.675 58.948 56.287 -0.024 0.000 0.944 9 K CB 0.044 32.522 32.500 -0.036 0.000 1.578 9 K HN 0.306 8.472 8.250 -0.008 0.080 0.617 10 I N -3.632 116.918 120.570 -0.033 0.000 2.379 10 I HA -0.105 4.046 4.170 -0.031 0.000 0.227 10 I C -1.737 174.343 176.117 -0.062 0.000 1.467 10 I CA -0.115 61.165 61.300 -0.034 0.000 1.163 10 I CB 0.347 38.338 38.000 -0.016 0.000 1.631 10 I HN -0.365 7.858 8.210 -0.043 -0.039 0.434 11 I N 3.307 123.832 120.570 -0.076 0.000 6.133 11 I HA -0.544 3.524 4.170 -0.171 0.000 0.126 11 I C 0.272 176.305 176.117 -0.139 0.000 1.819 11 I CA 1.293 62.506 61.300 -0.145 0.000 2.061 11 I CB -3.009 34.890 38.000 -0.168 0.000 3.437 11 I HN 1.294 9.362 8.210 -0.047 0.114 0.177 12 G N -0.487 108.253 108.800 -0.099 0.000 2.527 12 G HA2 -0.442 3.475 3.960 -0.072 0.000 0.268 12 G HA3 -0.442 3.462 3.960 -0.092 0.000 0.268 12 G C -0.152 174.709 174.900 -0.064 0.000 1.175 12 G CA 0.598 45.649 45.100 -0.082 0.000 0.962 12 G HN 0.200 8.362 8.290 -0.081 0.080 0.560 13 E N -0.830 119.336 120.200 -0.056 0.000 5.224 13 E HA -0.531 3.791 4.350 -0.047 0.000 0.171 13 E C -0.475 176.087 176.600 -0.065 0.000 1.375 13 E CA 2.313 58.676 56.400 -0.061 0.000 2.098 13 E CB -0.527 29.125 29.700 -0.080 0.000 1.920 13 E HN 0.341 8.670 8.360 -0.053 0.000 0.310 14 Q N -4.488 115.264 119.800 -0.079 0.000 2.451 14 Q HA -0.428 3.963 4.340 -0.099 -0.110 0.305 14 Q C -1.088 174.847 176.000 -0.108 0.000 1.345 14 Q CA 0.815 56.568 55.803 -0.084 0.000 0.854 14 Q CB -2.310 26.399 28.738 -0.047 0.000 1.162 14 Q HN 0.443 8.471 8.270 -0.084 0.191 0.440 15 L N -0.653 120.466 121.223 -0.174 0.000 2.221 15 L HA 0.058 4.342 4.340 -0.093 0.000 0.202 15 L C 0.107 176.718 176.870 -0.431 0.000 1.074 15 L CA 1.076 55.801 54.840 -0.192 0.000 0.795 15 L CB 0.697 42.655 42.059 -0.168 0.000 0.960 15 L HN 0.438 8.445 8.230 -0.182 0.113 0.458 16 G N -1.323 106.987 108.800 -0.817 0.000 3.628 16 G HA2 -0.012 2.551 3.960 -2.329 0.000 0.328 16 G HA3 -0.012 2.718 3.960 -2.050 0.000 0.328 16 G C -2.094 172.512 174.900 -0.490 0.000 1.200 16 G CA -0.652 43.524 45.100 -1.541 0.000 1.364 16 G HN -0.790 7.160 8.290 -0.566 0.000 0.503 17 V N 2.341 122.148 119.914 -0.178 0.000 2.459 17 V HA 0.199 4.262 4.120 -0.095 0.000 0.295 17 V C -0.266 175.836 176.094 0.014 0.000 1.029 17 V CA -1.833 60.425 62.300 -0.070 0.000 0.874 17 V CB 2.617 34.409 31.823 -0.052 0.000 0.985 17 V HN -0.516 7.605 8.190 -0.115 0.000 0.438 18 K N 8.304 128.713 120.400 0.015 0.000 3.000 18 K HA 0.014 4.365 4.320 0.052 0.000 0.265 18 K C 0.407 177.021 176.600 0.024 0.000 1.260 18 K CA -0.549 55.758 56.287 0.033 0.000 1.209 18 K CB -2.986 29.532 32.500 0.030 0.000 1.484 18 K HN 0.606 8.854 8.250 -0.005 0.000 0.283 19 Q N -0.179 119.636 119.800 0.025 0.000 2.368 19 Q HA -0.274 4.075 4.340 0.014 0.000 0.210 19 Q C 0.789 176.802 176.000 0.022 0.000 0.982 19 Q CA 2.315 58.130 55.803 0.021 0.000 0.884 19 Q CB -0.464 28.288 28.738 0.024 0.000 0.933 19 Q HN -0.196 8.015 8.270 0.033 0.079 0.460 20 E N -1.073 119.143 120.200 0.027 0.000 2.075 20 E HA -0.195 4.169 4.350 0.023 0.000 0.190 20 E C -0.230 176.383 176.600 0.021 0.000 0.969 20 E CA 0.199 56.614 56.400 0.026 0.000 0.815 20 E CB 0.060 29.780 29.700 0.033 0.000 0.776 20 E HN 0.087 8.404 8.360 0.034 0.064 0.457 21 E N -5.512 114.701 120.200 0.021 0.000 2.883 21 E HA -0.357 4.004 4.350 0.019 0.000 0.271 21 E C -1.487 175.125 176.600 0.019 0.000 1.049 21 E CA 0.973 57.384 56.400 0.019 0.000 0.817 21 E CB -2.875 26.833 29.700 0.014 0.000 1.407 21 E HN 0.284 8.659 8.360 0.025 0.000 0.434 22 V N -1.998 117.930 119.914 0.023 0.000 2.881 22 V HA 0.142 4.274 4.120 0.019 0.000 0.316 22 V C 0.193 176.304 176.094 0.027 0.000 1.070 22 V CA -1.146 61.168 62.300 0.023 0.000 0.976 22 V CB 2.116 33.952 31.823 0.022 0.000 1.038 22 V HN -0.544 7.603 8.190 0.027 0.058 0.446 23 T N 2.357 116.925 114.554 0.024 0.000 2.813 23 T HA 0.308 4.859 4.350 0.027 -0.185 0.297 23 T C 1.631 176.350 174.700 0.032 0.000 1.036 23 T CA -0.270 61.845 62.100 0.026 0.000 1.044 23 T CB 0.799 69.679 68.868 0.020 0.000 0.993 23 T HN 0.093 8.345 8.240 0.020 0.000 0.535 24 N N 2.288 121.009 118.700 0.036 0.000 2.192 24 N HA -0.510 4.265 4.740 0.057 0.000 0.188 24 N C 1.207 176.743 175.510 0.043 0.000 1.013 24 N CA 3.539 56.617 53.050 0.047 0.000 0.863 24 N CB -0.630 37.887 38.487 0.049 0.000 0.990 24 N HN 0.348 8.767 8.380 0.033 -0.018 0.430 25 N N 1.988 120.705 118.700 0.029 0.000 2.094 25 N HA -0.302 4.447 4.740 0.015 0.000 0.191 25 N C -0.127 175.395 175.510 0.020 0.000 1.023 25 N CA 2.243 55.304 53.050 0.019 0.000 0.857 25 N CB -0.064 38.431 38.487 0.012 0.000 1.013 25 N HN -0.183 8.186 8.380 0.026 0.027 0.426 26 A N -0.135 122.702 122.820 0.028 0.000 2.409 26 A HA 0.142 4.476 4.320 0.022 0.000 0.262 26 A C -1.724 175.894 177.584 0.058 0.000 1.113 26 A CA 0.244 52.301 52.037 0.033 0.000 0.790 26 A CB 0.669 19.688 19.000 0.032 0.000 1.046 26 A HN -0.543 7.614 8.150 0.030 0.011 0.496 27 S N 0.695 116.432 115.700 0.061 0.000 2.694 27 S HA 0.157 4.706 4.470 0.131 0.000 0.286 27 S C 0.328 175.060 174.600 0.220 0.000 1.080 27 S CA -1.840 56.419 58.200 0.098 0.000 0.953 27 S CB 2.000 65.185 63.200 -0.025 0.000 1.313 27 S HN -0.188 8.143 8.310 0.035 0.000 0.555 28 F N -0.629 119.331 119.950 0.017 0.000 2.115 28 F HA -0.151 4.461 4.527 0.019 -0.074 0.300 28 F C 0.684 176.491 175.800 0.012 0.000 1.092 28 F CA 0.999 59.009 58.000 0.016 0.000 1.245 28 F CB 0.265 39.274 39.000 0.014 0.000 0.995 28 F HN -0.046 8.413 8.300 0.264 0.000 0.481 29 V N -5.085 114.956 119.914 0.211 0.000 5.549 29 V HA 0.074 4.253 4.120 0.098 0.000 0.430 29 V C -2.492 173.634 176.094 0.054 0.000 1.357 29 V CA 0.477 62.839 62.300 0.104 0.000 2.341 29 V CB -0.920 30.949 31.823 0.076 0.000 0.200 29 V HN -0.253 8.046 8.190 0.199 0.010 0.478 30 E N 3.530 123.741 120.200 0.018 0.000 2.535 30 E HA 0.040 4.364 4.350 -0.043 0.000 0.216 30 E C -0.714 175.857 176.600 -0.048 0.000 0.845 30 E CA 0.763 57.135 56.400 -0.046 0.000 1.306 30 E CB 1.246 30.859 29.700 -0.145 0.000 1.291 30 E HN 0.206 8.585 8.360 0.030 0.000 0.635 31 D N -0.678 119.707 120.400 -0.025 0.000 2.328 31 D HA -0.023 4.588 4.640 -0.049 0.000 0.221 31 D C 0.694 176.980 176.300 -0.023 0.000 1.072 31 D CA 1.327 55.309 54.000 -0.030 0.000 0.850 31 D CB -0.456 40.336 40.800 -0.014 0.000 0.922 31 D HN 0.306 8.672 8.370 -0.007 0.000 0.516 32 L N -7.012 114.200 121.223 -0.019 0.000 2.808 32 L HA 0.580 4.910 4.340 -0.016 0.000 0.246 32 L C 0.025 176.883 176.870 -0.020 0.000 1.153 32 L CA -0.654 54.177 54.840 -0.016 0.000 0.956 32 L CB 0.059 42.113 42.059 -0.008 0.000 1.270 32 L HN -0.389 7.760 8.230 -0.017 0.071 0.528 33 G N -0.134 108.649 108.800 -0.029 0.000 4.205 33 G HA2 -0.203 3.738 3.960 -0.032 0.000 0.200 33 G HA3 -0.203 3.745 3.960 -0.021 0.000 0.200 33 G C -1.484 173.393 174.900 -0.038 0.000 1.190 33 G CA 0.769 45.851 45.100 -0.029 0.000 0.861 33 G HN -0.117 8.151 8.290 -0.037 0.000 0.326 34 A N -0.200 122.600 122.820 -0.033 0.000 6.647 34 A HA -0.319 3.990 4.320 -0.019 0.000 0.236 34 A C -1.560 176.010 177.584 -0.024 0.000 2.220 34 A CA 0.565 52.580 52.037 -0.037 0.000 0.695 34 A CB -0.224 18.721 19.000 -0.092 0.000 0.942 34 A HN -0.323 7.813 8.150 -0.023 0.000 0.371 35 D N -0.712 119.682 120.400 -0.011 0.000 2.232 35 D HA 0.153 4.793 4.640 0.001 0.000 0.242 35 D C 0.652 176.946 176.300 -0.011 0.000 1.093 35 D CA -0.943 53.059 54.000 0.004 0.000 0.845 35 D CB 1.513 42.333 40.800 0.034 0.000 1.124 35 D HN 0.142 8.507 8.370 -0.008 0.000 0.467 36 S N 6.996 122.689 115.700 -0.012 0.000 2.335 36 S HA -0.254 4.187 4.470 -0.047 0.000 0.216 36 S C 1.411 176.011 174.600 0.001 0.000 1.032 36 S CA 2.840 61.028 58.200 -0.021 0.000 1.000 36 S CB 0.143 63.334 63.200 -0.015 0.000 0.928 36 S HN 0.549 8.855 8.310 -0.007 0.000 0.434 37 L N -1.910 119.324 121.223 0.018 0.000 2.187 37 L HA -0.071 4.285 4.340 0.026 0.000 0.213 37 L C 1.645 178.553 176.870 0.064 0.000 1.100 37 L CA 1.905 56.764 54.840 0.032 0.000 0.765 37 L CB -1.588 40.486 42.059 0.024 0.000 0.904 37 L HN 0.020 8.258 8.230 0.013 0.000 0.437 38 D N 0.108 120.563 120.400 0.091 0.000 2.088 38 D HA -0.333 4.387 4.640 0.132 0.000 0.191 38 D C 1.555 178.036 176.300 0.302 0.000 0.992 38 D CA 3.577 57.681 54.000 0.174 0.000 0.831 38 D CB -0.374 40.549 40.800 0.205 0.000 0.973 38 D HN -0.471 8.075 8.370 0.071 -0.133 0.447 39 T N 3.702 118.405 114.554 0.248 0.000 2.624 39 T HA -0.330 4.308 4.350 0.480 0.000 0.268 39 T C 2.216 177.002 174.700 0.144 0.000 1.041 39 T CA 4.422 66.591 62.100 0.115 0.000 1.159 39 T CB -0.302 68.374 68.868 -0.322 0.000 0.863 39 T HN -0.483 7.816 8.240 0.099 0.000 0.434 40 V N 1.736 121.691 119.914 0.068 0.000 2.237 40 V HA -0.396 3.747 4.120 0.037 0.000 0.245 40 V C 1.760 177.892 176.094 0.064 0.000 1.046 40 V CA 4.730 67.059 62.300 0.047 0.000 1.007 40 V CB -0.885 30.951 31.823 0.023 0.000 0.638 40 V HN 0.143 8.359 8.190 0.043 0.000 0.445 41 E N -0.082 120.157 120.200 0.065 0.000 2.153 41 E HA -0.290 4.078 4.350 0.030 0.000 0.194 41 E C 2.532 179.161 176.600 0.049 0.000 0.988 41 E CA 2.799 59.226 56.400 0.046 0.000 0.811 41 E CB -0.307 29.415 29.700 0.037 0.000 0.746 41 E HN -0.146 8.145 8.360 0.066 0.108 0.466 42 L N -0.388 120.894 121.223 0.098 0.000 2.179 42 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 42 L C 1.431 178.358 176.870 0.096 0.000 1.096 42 L CA 2.590 57.473 54.840 0.073 0.000 0.779 42 L CB 0.095 42.207 42.059 0.089 0.000 0.922 42 L HN 0.276 8.601 8.230 0.157 0.000 0.443 43 V N 1.256 121.263 119.914 0.155 0.000 2.667 43 V HA -0.489 3.718 4.120 0.145 0.000 0.252 43 V C 1.138 177.271 176.094 0.065 0.000 1.065 43 V CA 3.593 65.969 62.300 0.127 0.000 1.083 43 V CB -0.330 31.570 31.823 0.130 0.000 0.692 43 V HN 0.660 8.849 8.190 0.181 0.109 0.468 44 M N 0.091 119.717 119.600 0.043 0.000 2.082 44 M HA -0.577 3.915 4.480 0.019 0.000 0.258 44 M C 1.703 177.993 176.300 -0.017 0.000 1.071 44 M CA 4.794 60.103 55.300 0.016 0.000 1.103 44 M CB -0.625 31.982 32.600 0.012 0.000 1.307 44 M HN 0.511 8.653 8.290 0.054 0.181 0.409 45 A N -1.014 121.784 122.820 -0.038 0.000 1.896 45 A HA -0.389 3.874 4.320 -0.095 0.000 0.220 45 A C 1.897 179.370 177.584 -0.184 0.000 1.206 45 A CA 3.303 55.280 52.037 -0.101 0.000 0.647 45 A CB -0.661 18.274 19.000 -0.108 0.000 0.828 45 A HN 0.346 8.364 8.150 -0.015 0.123 0.455 46 L N -4.222 116.896 121.223 -0.176 0.000 2.027 46 L HA -0.407 3.877 4.340 -0.094 0.000 0.206 46 L C 1.673 178.487 176.870 -0.094 0.000 1.074 46 L CA 3.165 57.821 54.840 -0.306 0.000 0.745 46 L CB -0.941 40.450 42.059 -1.113 0.000 0.898 46 L HN 0.407 8.468 8.230 -0.080 0.120 0.433 47 E N 1.712 121.935 120.200 0.038 0.000 2.110 47 E HA -0.625 3.797 4.350 0.121 0.000 0.225 47 E C 2.257 178.875 176.600 0.030 0.000 1.063 47 E CA 3.465 59.904 56.400 0.065 0.000 0.906 47 E CB -0.189 29.536 29.700 0.041 0.000 0.795 47 E HN 0.537 8.800 8.360 0.040 0.121 0.479 48 E N -1.483 118.702 120.200 -0.025 0.000 2.031 48 E HA -0.246 4.103 4.350 -0.002 0.000 0.193 48 E C 2.575 179.136 176.600 -0.064 0.000 0.994 48 E CA 2.346 58.726 56.400 -0.034 0.000 0.800 48 E CB -0.229 29.443 29.700 -0.047 0.000 0.752 48 E HN -0.530 7.812 8.360 -0.031 0.000 0.447 49 E N -2.910 117.178 120.200 -0.186 0.000 2.153 49 E HA -0.225 4.044 4.350 -0.135 0.000 0.194 49 E C 2.381 178.935 176.600 -0.078 0.000 0.988 49 E CA 2.353 58.606 56.400 -0.246 0.000 0.811 49 E CB 0.334 29.724 29.700 -0.518 0.000 0.746 49 E HN 0.064 8.278 8.360 -0.243 0.000 0.466 50 F N -3.889 116.029 119.950 -0.054 0.000 2.746 50 F HA 0.040 4.495 4.527 -0.121 0.000 0.297 50 F C -1.168 174.564 175.800 -0.115 0.000 1.113 50 F CA -2.188 55.744 58.000 -0.113 0.000 1.367 50 F CB 0.311 39.226 39.000 -0.141 0.000 1.111 50 F HN 0.174 8.279 8.300 -0.128 0.119 0.590 51 D N -4.226 116.244 120.400 0.118 0.000 2.699 51 D HA -0.365 4.347 4.640 0.066 -0.033 0.239 51 D C -1.117 175.237 176.300 0.090 0.000 1.136 51 D CA 1.015 55.063 54.000 0.080 0.000 0.668 51 D CB -2.373 38.469 40.800 0.070 0.000 1.060 51 D HN 0.239 8.465 8.370 0.098 0.202 0.429 52 T N -1.986 112.628 114.554 0.101 0.000 2.654 52 T HA 0.276 4.722 4.350 0.159 0.000 0.289 52 T C -2.121 172.669 174.700 0.151 0.000 1.062 52 T CA -1.051 61.136 62.100 0.146 0.000 1.041 52 T CB 3.196 72.140 68.868 0.127 0.000 1.417 52 T HN -0.571 7.737 8.240 0.114 0.000 0.510 53 E N -0.782 119.522 120.200 0.173 0.000 2.392 53 E HA 0.416 4.820 4.350 0.091 0.000 0.269 53 E C -2.055 174.605 176.600 0.100 0.000 0.924 53 E CA -1.236 55.232 56.400 0.113 0.000 0.784 53 E CB 3.596 33.345 29.700 0.082 0.000 1.292 53 E HN 0.233 8.731 8.360 0.230 0.000 0.447 54 I N 0.376 120.939 120.570 -0.011 0.000 2.560 54 I HA 0.408 4.774 4.170 -0.181 -0.305 0.278 54 I C -2.126 173.903 176.117 -0.146 0.000 1.089 54 I CA -2.720 58.475 61.300 -0.175 0.000 1.086 54 I CB 0.641 38.428 38.000 -0.355 0.000 1.202 54 I HN 0.064 8.269 8.210 -0.009 0.000 0.471 55 P HA -0.107 4.280 4.420 -0.055 0.000 0.267 55 P C -0.422 176.806 177.300 -0.120 0.000 1.195 55 P CA -0.125 62.927 63.100 -0.079 0.000 0.773 55 P CB 0.913 32.589 31.700 -0.039 0.000 0.837 56 D N 0.175 120.528 120.400 -0.079 0.000 2.340 56 D HA -0.166 4.409 4.640 -0.107 0.000 0.220 56 D C 1.702 177.964 176.300 -0.063 0.000 1.039 56 D CA 2.335 56.288 54.000 -0.079 0.000 0.866 56 D CB 0.228 40.998 40.800 -0.051 0.000 0.913 56 D HN 0.331 8.668 8.370 -0.056 0.000 0.523 57 E N 0.436 120.606 120.200 -0.050 0.000 2.086 57 E HA -0.180 4.159 4.350 -0.019 0.000 0.190 57 E C 0.932 177.521 176.600 -0.017 0.000 0.975 57 E CA 2.196 58.582 56.400 -0.024 0.000 0.813 57 E CB -0.036 29.660 29.700 -0.008 0.000 0.768 57 E HN 0.035 8.321 8.360 -0.049 0.045 0.457 58 E N -3.827 116.350 120.200 -0.037 0.000 2.299 58 E HA -0.199 4.225 4.350 0.124 0.000 0.193 58 E C 1.345 177.842 176.600 -0.171 0.000 0.998 58 E CA 1.442 57.850 56.400 0.015 0.000 0.851 58 E CB -0.166 29.577 29.700 0.072 0.000 0.795 58 E HN -0.247 8.083 8.360 -0.049 0.000 0.492 59 A N -0.492 122.151 122.820 -0.294 0.000 1.865 59 A HA -0.274 3.872 4.320 -0.290 0.000 0.217 59 A C -0.392 177.153 177.584 -0.065 0.000 1.191 59 A CA 1.821 53.726 52.037 -0.219 0.000 0.623 59 A CB -0.398 18.495 19.000 -0.179 0.000 0.826 59 A HN -0.235 7.758 8.150 -0.261 0.000 0.444 60 E N -3.453 116.724 120.200 -0.038 0.000 2.476 60 E HA -0.390 3.956 4.350 -0.008 0.000 0.251 60 E C -1.069 175.525 176.600 -0.009 0.000 1.130 60 E CA 0.621 57.017 56.400 -0.007 0.000 0.736 60 E CB -1.997 27.715 29.700 0.020 0.000 1.298 60 E HN -0.370 7.759 8.360 -0.050 0.201 0.400 61 K N -3.353 117.032 120.400 -0.025 0.000 3.898 61 K HA -0.437 3.865 4.320 -0.031 0.000 0.282 61 K C -1.401 175.191 176.600 -0.014 0.000 1.014 61 K CA 0.604 56.878 56.287 -0.023 0.000 0.848 61 K CB -0.884 31.607 32.500 -0.015 0.000 1.469 61 K HN -0.533 7.678 8.250 -0.040 0.015 0.446 62 I N -0.052 120.507 120.570 -0.019 0.000 2.948 62 I HA -0.155 4.034 4.170 0.031 0.000 0.284 62 I C 1.215 177.329 176.117 -0.005 0.000 1.181 62 I CA 1.263 62.566 61.300 0.006 0.000 1.372 62 I CB -1.334 36.666 38.000 0.001 0.000 1.443 62 I HN 0.135 8.319 8.210 -0.042 0.000 0.554 63 T N 1.893 116.448 114.554 0.003 0.000 3.194 63 T HA 0.062 4.371 4.350 -0.067 0.000 0.251 63 T C -0.285 174.409 174.700 -0.009 0.000 1.132 63 T CA -0.462 61.621 62.100 -0.028 0.000 1.028 63 T CB 0.129 68.987 68.868 -0.016 0.000 0.976 63 T HN 0.073 8.325 8.240 0.020 0.000 0.535 64 T N -1.849 112.758 114.554 0.088 0.000 5.393 64 T HA -0.346 4.132 4.350 0.213 0.000 0.267 64 T C -0.847 174.122 174.700 0.448 0.000 2.207 64 T CA 1.350 63.591 62.100 0.235 0.000 3.771 64 T CB -1.515 67.420 68.868 0.111 0.000 0.494 64 T HN 0.191 8.397 8.240 0.080 0.082 1.125 65 V N -0.865 119.227 119.914 0.296 0.000 6.522 65 V HA 0.017 4.278 4.120 0.234 0.000 0.165 65 V C -0.416 175.768 176.094 0.150 0.000 1.400 65 V CA -0.526 61.917 62.300 0.237 0.000 1.067 65 V CB 1.517 33.478 31.823 0.230 0.000 2.145 65 V HN -0.668 7.591 8.190 0.200 0.051 0.311 66 Q N 0.420 120.284 119.800 0.106 0.000 2.449 66 Q HA -0.428 3.951 4.340 0.066 0.000 0.214 66 Q C 1.798 177.844 176.000 0.078 0.000 0.986 66 Q CA 3.562 59.411 55.803 0.076 0.000 0.893 66 Q CB -0.504 28.269 28.738 0.058 0.000 0.940 66 Q HN 0.655 8.987 8.270 0.103 0.000 0.477 67 A N -0.606 122.270 122.820 0.093 0.000 1.871 67 A HA -0.041 4.328 4.320 0.082 0.000 0.211 67 A C 1.490 179.160 177.584 0.143 0.000 1.207 67 A CA 2.467 54.560 52.037 0.094 0.000 0.620 67 A CB -0.564 18.477 19.000 0.069 0.000 0.860 67 A HN 0.134 8.296 8.150 0.100 0.049 0.450 68 A N -0.107 122.814 122.820 0.167 0.000 1.917 68 A HA -0.388 4.150 4.320 0.363 0.000 0.219 68 A C 2.174 179.861 177.584 0.171 0.000 1.182 68 A CA 2.946 55.135 52.037 0.253 0.000 0.633 68 A CB -0.919 18.238 19.000 0.262 0.000 0.819 68 A HN -0.228 8.012 8.150 0.150 0.000 0.448 69 I N -1.029 119.604 120.570 0.104 0.000 2.058 69 I HA -0.633 3.497 4.170 -0.066 0.000 0.235 69 I C 1.595 177.694 176.117 -0.031 0.000 1.053 69 I CA 4.843 66.150 61.300 0.012 0.000 1.313 69 I CB -0.251 37.776 38.000 0.045 0.000 1.039 69 I HN 0.351 8.635 8.210 0.131 0.005 0.396 70 D N -0.880 119.532 120.400 0.021 0.000 2.203 70 D HA -0.397 4.235 4.640 -0.015 0.000 0.199 70 D C 1.923 178.241 176.300 0.030 0.000 0.997 70 D CA 3.521 57.532 54.000 0.018 0.000 0.863 70 D CB -0.044 40.782 40.800 0.044 0.000 0.928 70 D HN 0.095 8.363 8.370 0.045 0.129 0.458 71 Y N 1.168 121.449 120.300 -0.031 0.000 2.049 71 Y HA -0.434 4.116 4.550 0.000 0.000 0.277 71 Y C 1.941 177.810 175.900 -0.052 0.000 1.143 71 Y CA 2.541 60.627 58.100 -0.024 0.000 1.115 71 Y CB -0.213 38.236 38.460 -0.018 0.000 0.975 71 Y HN 0.247 8.444 8.280 0.204 0.205 0.487 72 I N -1.421 118.750 120.570 -0.664 0.000 2.208 72 I HA -0.587 2.905 4.170 -1.131 0.000 0.245 72 I C 2.236 178.073 176.117 -0.466 0.000 1.097 72 I CA 2.218 63.011 61.300 -0.844 0.000 1.363 72 I CB -1.652 35.727 38.000 -1.035 0.000 1.051 72 I HN 0.541 8.368 8.210 -0.328 0.186 0.413 73 N N 0.758 119.286 118.700 -0.288 0.000 2.011 73 N HA -0.320 4.329 4.740 -0.151 0.000 0.199 73 N C 2.134 177.571 175.510 -0.122 0.000 1.047 73 N CA 2.863 55.818 53.050 -0.159 0.000 0.863 73 N CB -0.497 37.935 38.487 -0.091 0.000 1.056 73 N HN 0.556 8.664 8.380 -0.260 0.116 0.427 74 G N -1.591 107.152 108.800 -0.095 0.000 2.485 74 G HA2 -0.264 3.671 3.960 -0.043 0.000 0.221 74 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.221 74 G C 0.086 174.937 174.900 -0.081 0.000 1.115 74 G CA 1.226 46.294 45.100 -0.054 0.000 0.751 74 G HN 0.263 8.388 8.290 -0.080 0.116 0.567 75 H N 2.060 120.950 119.070 -0.300 0.000 2.266 75 H HA -0.112 4.334 4.556 -0.185 0.000 0.309 75 H C 0.476 175.681 175.328 -0.206 0.000 1.054 75 H CA 1.482 57.347 56.048 -0.304 0.000 1.328 75 H CB 1.657 31.041 29.762 -0.630 0.000 1.407 75 H HN -0.039 7.870 8.280 -0.237 0.229 0.508 76 Q N -2.367 117.474 119.800 0.069 0.000 3.236 76 Q HA -0.416 3.959 4.340 -0.050 -0.065 0.027 76 Q C -2.224 173.836 176.000 0.101 0.000 1.711 76 Q CA 0.602 56.412 55.803 0.012 0.000 0.239 76 Q CB -0.388 28.327 28.738 -0.038 0.000 0.616 76 Q HN 0.286 8.441 8.270 -0.028 0.098 0.322 77 A N 0.000 122.845 122.820 0.042 0.000 0.000 77 A HA 0.000 nan 4.320 nan 0.000 0.000 77 A CA 0.000 52.067 52.037 0.050 0.000 0.000 77 A CB 0.000 19.043 19.000 0.072 0.000 0.000 77 A HN 0.000 8.153 8.150 0.004 0.000 0.000