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 2jzz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 M HA 0.000 4.461 4.480 -0.031 0.000 0.000 1 M C 0.000 176.278 176.300 -0.036 0.000 0.000 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.000 1 M CB 0.000 32.592 32.600 -0.014 0.000 0.000 2 Q N -0.168 119.594 119.800 -0.064 0.000 2.484 2 Q HA 0.869 5.335 4.340 -0.056 -0.158 0.285 2 Q C -2.017 173.906 176.000 -0.130 0.000 1.097 2 Q CA -1.815 53.935 55.803 -0.089 0.000 0.802 2 Q CB 3.910 32.579 28.738 -0.115 0.000 1.444 2 Q HN 0.004 8.230 8.270 -0.073 0.000 0.429 3 I N -7.574 112.915 120.570 -0.134 0.000 3.074 3 I HA 0.671 4.706 4.170 -0.226 0.000 0.310 3 I C -1.657 174.350 176.117 -0.184 0.000 1.153 3 I CA -2.235 58.978 61.300 -0.145 0.000 0.993 3 I CB 3.766 41.773 38.000 0.011 0.000 1.237 3 I HN 0.620 8.660 8.210 -0.096 0.112 0.443 4 F N -0.701 119.254 119.950 0.009 0.000 2.378 4 F HA 0.497 5.146 4.527 0.000 -0.122 0.319 4 F C 0.681 176.465 175.800 -0.026 0.000 1.155 4 F CA 0.231 58.230 58.000 -0.002 0.000 1.157 4 F CB 1.129 40.132 39.000 0.005 0.000 1.252 4 F HN 0.136 8.462 8.300 0.043 0.000 0.550 5 V N -0.449 119.587 119.914 0.203 0.000 2.612 5 V HA 0.173 4.319 4.120 0.044 0.000 0.301 5 V C -1.977 174.163 176.094 0.078 0.000 1.059 5 V CA -0.909 61.438 62.300 0.079 0.000 0.886 5 V CB 3.761 35.594 31.823 0.016 0.000 1.007 5 V HN 0.836 9.175 8.190 0.248 0.000 0.426 6 K N 8.795 129.233 120.400 0.064 0.000 2.349 6 K HA 0.291 4.622 4.320 0.019 0.000 0.288 6 K C -1.178 175.445 176.600 0.039 0.000 1.058 6 K CA 0.326 56.637 56.287 0.039 0.000 0.953 6 K CB 0.587 33.108 32.500 0.035 0.000 0.997 6 K HN 0.577 8.878 8.250 0.084 0.000 0.477 7 T N 2.090 116.657 114.554 0.023 0.000 2.677 7 T HA 0.124 4.486 4.350 0.019 0.000 0.305 7 T C -0.409 174.298 174.700 0.011 0.000 1.569 7 T CA -1.368 60.742 62.100 0.018 0.000 0.984 7 T CB 1.893 70.770 68.868 0.016 0.000 1.629 7 T HN -0.052 8.199 8.240 0.017 0.000 0.494 8 L N -0.009 121.219 121.223 0.009 0.000 4.839 8 L HA -0.363 3.981 4.340 0.006 0.000 0.053 8 L C -1.001 175.872 176.870 0.005 0.000 2.981 8 L CA 2.258 57.103 54.840 0.007 0.000 1.636 8 L CB 0.092 42.156 42.059 0.009 0.000 2.822 8 L HN 0.398 8.634 8.230 0.010 0.000 0.841 9 T N -1.058 113.500 114.554 0.006 0.000 2.885 9 T HA 0.086 4.438 4.350 0.002 0.000 0.322 9 T C -0.728 173.977 174.700 0.008 0.000 1.387 9 T CA -0.080 62.022 62.100 0.004 0.000 1.041 9 T CB 0.725 69.594 68.868 0.002 0.000 1.287 9 T HN -0.157 8.088 8.240 0.009 0.000 0.491 10 G N 2.987 111.792 108.800 0.008 0.000 2.441 10 G HA2 -0.199 3.768 3.960 0.011 0.000 0.139 10 G HA3 -0.199 3.771 3.960 0.017 0.000 0.139 10 G C -0.778 174.133 174.900 0.018 0.000 1.067 10 G CA -0.276 44.833 45.100 0.013 0.000 0.766 10 G HN 0.151 8.443 8.290 0.004 0.000 0.484 11 K N -1.805 118.600 120.400 0.009 0.000 3.177 11 K HA -0.395 3.917 4.320 -0.013 0.000 0.266 11 K C -0.562 176.047 176.600 0.015 0.000 0.937 11 K CA 0.724 57.013 56.287 0.003 0.000 0.702 11 K CB -1.685 30.820 32.500 0.009 0.000 1.365 11 K HN 0.453 8.704 8.250 0.002 0.000 0.466 12 T N -5.209 109.354 114.554 0.015 0.000 0.543 12 T HA -0.529 3.840 4.350 0.032 0.000 0.774 12 T C -1.201 173.562 174.700 0.105 0.000 0.992 12 T CA 1.394 63.520 62.100 0.044 0.000 4.075 12 T CB 0.136 69.001 68.868 -0.006 0.000 2.302 12 T HN -0.024 8.221 8.240 0.008 0.000 0.398 13 I N 4.107 124.737 120.570 0.100 0.000 2.472 13 I HA 0.173 4.391 4.170 0.080 0.000 0.290 13 I C -1.177 175.015 176.117 0.124 0.000 1.016 13 I CA -1.563 59.791 61.300 0.089 0.000 1.348 13 I CB 2.754 40.785 38.000 0.051 0.000 1.417 13 I HN 0.159 8.419 8.210 0.084 0.000 0.521 14 T N 9.203 123.806 114.554 0.082 0.000 2.859 14 T HA 0.509 5.033 4.350 0.029 -0.156 0.281 14 T C -1.903 172.796 174.700 -0.003 0.000 1.005 14 T CA -0.426 61.690 62.100 0.027 0.000 1.025 14 T CB 1.361 70.224 68.868 -0.009 0.000 0.977 14 T HN 0.110 8.387 8.240 0.061 0.000 0.458 15 L N 3.259 124.465 121.223 -0.029 0.000 2.504 15 L HA 0.472 4.810 4.340 -0.002 0.000 0.265 15 L C -2.243 174.615 176.870 -0.020 0.000 0.975 15 L CA -0.565 54.269 54.840 -0.011 0.000 0.864 15 L CB 3.096 45.159 42.059 0.005 0.000 1.212 15 L HN 0.783 8.974 8.230 -0.064 0.000 0.416 16 E N 8.665 128.857 120.200 -0.014 0.000 1.814 16 E HA 0.072 4.542 4.350 -0.029 -0.138 0.264 16 E C -1.681 174.918 176.600 -0.003 0.000 1.179 16 E CA -0.130 56.260 56.400 -0.017 0.000 0.972 16 E CB -0.648 29.043 29.700 -0.015 0.000 1.077 16 E HN 0.477 8.832 8.360 -0.010 0.000 0.417 17 V N 3.248 123.165 119.914 0.004 0.000 2.735 17 V HA 0.203 4.329 4.120 0.010 0.000 0.310 17 V C -1.922 174.180 176.094 0.012 0.000 1.061 17 V CA -2.898 59.412 62.300 0.018 0.000 0.913 17 V CB 3.644 35.495 31.823 0.048 0.000 1.005 17 V HN -0.585 7.604 8.190 -0.003 0.000 0.428 18 E N 3.982 124.184 120.200 0.004 0.000 2.250 18 E HA 0.424 4.772 4.350 -0.003 0.000 0.269 18 E C -1.490 175.106 176.600 -0.006 0.000 1.018 18 E CA -3.900 52.498 56.400 -0.003 0.000 0.873 18 E CB -0.437 29.257 29.700 -0.010 0.000 1.134 18 E HN 0.016 8.377 8.360 0.002 0.000 0.403 19 P HA 0.188 4.597 4.420 -0.018 0.000 0.246 19 P C -1.888 175.391 177.300 -0.035 0.000 1.686 19 P CA 0.291 63.380 63.100 -0.018 0.000 0.867 19 P CB -1.912 29.784 31.700 -0.008 0.000 1.733 20 S N -3.706 111.968 115.700 -0.042 0.000 2.700 20 S HA 0.247 4.679 4.470 -0.064 0.000 0.272 20 S C -0.109 174.453 174.600 -0.064 0.000 1.052 20 S CA -0.483 57.685 58.200 -0.053 0.000 1.317 20 S CB 2.186 65.364 63.200 -0.038 0.000 1.212 20 S HN -0.058 8.110 8.310 -0.035 0.120 0.675 21 D N 4.277 124.642 120.400 -0.059 0.000 2.354 21 D HA 0.053 4.664 4.640 -0.048 0.000 0.238 21 D C -0.426 175.814 176.300 -0.099 0.000 1.250 21 D CA 2.193 56.159 54.000 -0.058 0.000 0.911 21 D CB 1.013 41.797 40.800 -0.027 0.000 1.163 21 D HN -0.773 7.570 8.370 -0.046 0.000 0.456 22 T N -3.261 111.241 114.554 -0.087 0.000 2.855 22 T HA 0.833 5.288 4.350 -0.187 -0.217 0.281 22 T C 1.603 176.252 174.700 -0.085 0.000 1.007 22 T CA -2.535 59.494 62.100 -0.118 0.000 1.009 22 T CB 2.577 71.391 68.868 -0.091 0.000 0.983 22 T HN 0.418 9.004 8.240 -0.056 -0.380 0.455 23 I N 1.911 122.414 120.570 -0.112 0.000 2.567 23 I HA -0.370 3.823 4.170 0.039 0.000 0.257 23 I C 1.381 177.514 176.117 0.027 0.000 1.184 23 I CA 1.956 63.252 61.300 -0.007 0.000 1.451 23 I CB -1.961 36.065 38.000 0.044 0.000 1.089 23 I HN 0.232 8.317 8.210 -0.207 0.000 0.441 24 E N 1.581 121.779 120.200 -0.003 0.000 2.049 24 E HA -0.424 3.936 4.350 0.017 0.000 0.198 24 E C 1.904 178.509 176.600 0.009 0.000 1.007 24 E CA 3.852 60.255 56.400 0.005 0.000 0.809 24 E CB -0.346 29.348 29.700 -0.010 0.000 0.749 24 E HN -0.076 8.242 8.360 -0.033 0.023 0.450 25 N N -2.533 116.167 118.700 -0.000 0.000 2.409 25 N HA -0.153 4.590 4.740 0.005 0.000 0.179 25 N C 2.238 177.760 175.510 0.019 0.000 1.032 25 N CA 2.930 55.983 53.050 0.004 0.000 0.898 25 N CB 0.063 38.547 38.487 -0.006 0.000 0.971 25 N HN -0.269 8.008 8.380 -0.014 0.095 0.441 26 V N 2.115 122.050 119.914 0.034 0.000 2.346 26 V HA -0.434 3.717 4.120 0.052 0.000 0.244 26 V C 1.427 177.559 176.094 0.063 0.000 1.037 26 V CA 4.262 66.601 62.300 0.064 0.000 1.029 26 V CB 0.115 32.009 31.823 0.118 0.000 0.663 26 V HN 0.218 8.311 8.190 0.026 0.112 0.454 27 K N -0.376 120.064 120.400 0.065 0.000 2.074 27 K HA -0.399 3.949 4.320 0.047 0.000 0.209 27 K C 1.753 178.371 176.600 0.029 0.000 1.048 27 K CA 3.606 59.922 56.287 0.049 0.000 0.926 27 K CB -0.581 31.950 32.500 0.052 0.000 0.713 27 K HN 0.276 8.452 8.250 0.069 0.116 0.444 28 A N -0.273 122.562 122.820 0.025 0.000 1.849 28 A HA -0.386 3.943 4.320 0.014 0.000 0.217 28 A C 1.668 179.261 177.584 0.016 0.000 1.202 28 A CA 3.233 55.280 52.037 0.017 0.000 0.629 28 A CB -0.960 18.048 19.000 0.012 0.000 0.834 28 A HN -0.363 7.803 8.150 0.026 0.000 0.447 29 K N -1.329 119.082 120.400 0.018 0.000 2.059 29 K HA -0.348 3.979 4.320 0.012 0.000 0.212 29 K C 2.641 179.250 176.600 0.015 0.000 1.050 29 K CA 3.236 59.532 56.287 0.016 0.000 0.927 29 K CB 0.003 32.516 32.500 0.021 0.000 0.714 29 K HN -0.236 7.907 8.250 0.021 0.119 0.447 30 I N -1.770 118.810 120.570 0.017 0.000 2.162 30 I HA -0.535 3.642 4.170 0.010 0.000 0.238 30 I C 1.356 177.478 176.117 0.009 0.000 1.076 30 I CA 4.528 65.835 61.300 0.011 0.000 1.353 30 I CB -0.006 37.997 38.000 0.004 0.000 1.063 30 I HN -0.073 8.136 8.210 0.023 0.015 0.408 31 Q N 0.079 119.885 119.800 0.010 0.000 2.181 31 Q HA -0.425 4.030 4.340 0.007 -0.111 0.205 31 Q C 2.179 178.184 176.000 0.008 0.000 0.980 31 Q CA 3.278 59.086 55.803 0.008 0.000 0.862 31 Q CB -0.645 28.099 28.738 0.010 0.000 0.905 31 Q HN 0.148 8.426 8.270 0.012 0.000 0.429 32 D N 1.052 121.457 120.400 0.009 0.000 2.103 32 D HA -0.162 4.482 4.640 0.007 0.000 0.199 32 D C 2.523 178.827 176.300 0.007 0.000 0.978 32 D CA 3.204 57.209 54.000 0.007 0.000 0.829 32 D CB -0.174 40.630 40.800 0.007 0.000 0.981 32 D HN 0.483 8.740 8.370 0.010 0.118 0.464 33 K N -1.107 119.298 120.400 0.008 0.000 2.366 33 K HA -0.107 4.218 4.320 0.007 0.000 0.198 33 K C 1.646 178.252 176.600 0.009 0.000 1.044 33 K CA 2.325 58.617 56.287 0.008 0.000 0.973 33 K CB -0.142 32.363 32.500 0.008 0.000 0.767 33 K HN -0.613 7.642 8.250 0.009 0.000 0.475 34 E N -2.172 118.033 120.200 0.009 0.000 2.479 34 E HA 0.027 4.383 4.350 0.010 0.000 0.193 34 E C 0.145 176.749 176.600 0.008 0.000 1.049 34 E CA -0.618 55.787 56.400 0.009 0.000 0.870 34 E CB -0.386 29.319 29.700 0.008 0.000 0.944 34 E HN -0.192 8.142 8.360 0.008 0.031 0.492 35 G N -0.089 108.715 108.800 0.007 0.000 2.305 35 G HA2 -0.441 3.523 3.960 0.006 0.000 0.287 35 G HA3 -0.441 3.523 3.960 0.006 0.000 0.287 35 G C -1.039 173.865 174.900 0.006 0.000 1.036 35 G CA 0.962 46.066 45.100 0.006 0.000 0.887 35 G HN -0.456 7.654 8.290 0.007 0.185 0.505 36 I N -0.614 119.959 120.570 0.006 0.000 2.865 36 I HA 0.484 4.658 4.170 0.006 0.000 0.302 36 I C -2.997 173.125 176.117 0.007 0.000 1.140 36 I CA -3.489 57.815 61.300 0.006 0.000 1.021 36 I CB 2.632 40.636 38.000 0.006 0.000 1.233 36 I HN 0.065 8.270 8.210 0.007 0.009 0.427 37 P HA 0.543 4.967 4.420 0.008 0.000 0.278 37 P C -1.507 175.799 177.300 0.009 0.000 1.266 37 P CA -1.901 61.203 63.100 0.008 0.000 0.807 37 P CB -0.146 31.558 31.700 0.007 0.000 1.094 38 P HA -0.032 4.478 4.420 0.014 -0.082 0.222 38 P C -0.169 177.139 177.300 0.013 0.000 1.147 38 P CA 2.118 65.226 63.100 0.013 0.000 0.790 38 P CB 0.204 31.912 31.700 0.014 0.000 0.780 39 D N -5.456 114.951 120.400 0.011 0.000 2.378 39 D HA -0.250 4.397 4.640 0.012 0.000 0.222 39 D C 0.642 176.948 176.300 0.010 0.000 0.980 39 D CA 1.942 55.949 54.000 0.011 0.000 0.907 39 D CB -1.047 39.759 40.800 0.009 0.000 0.899 39 D HN 0.282 8.631 8.370 0.010 0.028 0.527 40 Q N -3.216 116.590 119.800 0.010 0.000 2.384 40 Q HA 0.150 4.496 4.340 0.010 0.000 0.264 40 Q C -0.380 175.626 176.000 0.009 0.000 0.825 40 Q CA 0.068 55.876 55.803 0.009 0.000 0.984 40 Q CB 1.825 30.567 28.738 0.008 0.000 1.183 40 Q HN -0.589 7.521 8.270 0.010 0.165 0.537 41 Q N 1.766 121.571 119.800 0.008 0.000 2.262 41 Q HA -0.167 4.174 4.340 0.002 0.000 0.272 41 Q C -0.895 175.109 176.000 0.007 0.000 1.076 41 Q CA 0.602 56.408 55.803 0.005 0.000 0.905 41 Q CB 0.075 28.816 28.738 0.006 0.000 1.182 41 Q HN -0.299 7.976 8.270 0.009 0.000 0.390 42 R N 6.660 127.160 120.500 -0.000 0.000 2.358 42 R HA 0.186 4.534 4.340 0.014 0.000 0.309 42 R C -1.721 174.565 176.300 -0.023 0.000 1.026 42 R CA -1.244 54.858 56.100 0.003 0.000 0.909 42 R CB 1.311 31.618 30.300 0.011 0.000 1.153 42 R HN 0.193 8.461 8.270 -0.004 0.000 0.515 43 L N 5.836 127.054 121.223 -0.007 0.000 2.360 43 L HA 0.041 4.302 4.340 -0.131 0.000 0.276 43 L C -1.339 175.514 176.870 -0.029 0.000 1.121 43 L CA 0.033 54.853 54.840 -0.033 0.000 0.845 43 L CB 0.529 42.636 42.059 0.081 0.000 1.143 43 L HN 0.451 8.695 8.230 0.023 0.000 0.452 44 I N 1.164 121.626 120.570 -0.181 0.000 2.846 44 I HA 0.415 4.729 4.170 0.026 -0.129 0.307 44 I C -1.036 174.911 176.117 -0.284 0.000 1.053 44 I CA -3.015 58.206 61.300 -0.131 0.000 1.050 44 I CB 3.964 41.914 38.000 -0.084 0.000 1.239 44 I HN -0.056 7.919 8.210 -0.391 0.000 0.439 45 F N 2.024 121.906 119.950 -0.113 0.000 2.539 45 F HA 0.272 4.734 4.527 -0.108 0.000 0.318 45 F C -0.469 175.321 175.800 -0.017 0.000 1.135 45 F CA -1.027 56.920 58.000 -0.089 0.000 0.915 45 F CB 2.606 41.543 39.000 -0.105 0.000 1.176 45 F HN 0.132 8.506 8.300 0.123 0.000 0.440 46 A N 4.202 127.131 122.820 0.182 0.000 2.748 46 A HA -0.413 4.011 4.320 0.174 0.000 0.297 46 A C -0.157 177.493 177.584 0.109 0.000 1.508 46 A CA 1.120 53.251 52.037 0.158 0.000 0.799 46 A CB -1.404 17.669 19.000 0.121 0.000 1.011 46 A HN 1.211 9.454 8.150 0.155 0.000 0.500 47 G N -5.964 102.916 108.800 0.135 0.000 2.182 47 G HA2 -0.448 3.568 3.960 0.094 0.000 0.248 47 G HA3 -0.448 3.540 3.960 0.047 0.000 0.248 47 G C -0.611 174.317 174.900 0.047 0.000 1.042 47 G CA -0.033 45.114 45.100 0.078 0.000 0.775 47 G HN 0.069 8.476 8.290 0.228 0.020 0.501 48 K N -0.585 119.841 120.400 0.044 0.000 2.443 48 K HA 0.204 4.523 4.320 -0.002 0.000 0.252 48 K C -2.022 174.591 176.600 0.021 0.000 0.933 48 K CA -1.594 54.693 56.287 0.001 0.000 0.792 48 K CB 2.917 35.374 32.500 -0.071 0.000 1.185 48 K HN -0.094 8.096 8.250 0.073 0.104 0.425 49 Q N 5.024 124.838 119.800 0.024 0.000 2.327 49 Q HA -0.115 4.263 4.340 0.064 0.000 0.254 49 Q C -1.042 174.997 176.000 0.065 0.000 0.952 49 Q CA 0.443 56.276 55.803 0.049 0.000 0.884 49 Q CB 0.786 29.550 28.738 0.044 0.000 1.224 49 Q HN 0.281 8.559 8.270 0.013 0.000 0.422 50 L N 3.652 124.955 121.223 0.134 0.000 2.358 50 L HA 0.250 4.745 4.340 0.257 0.000 0.268 50 L C 0.302 177.296 176.870 0.207 0.000 1.032 50 L CA -1.833 53.157 54.840 0.251 0.000 0.805 50 L CB 0.866 43.162 42.059 0.394 0.000 1.253 50 L HN 0.371 8.678 8.230 0.129 0.000 0.452 51 E N -0.442 119.906 120.200 0.246 0.000 2.498 51 E HA -0.050 4.361 4.350 0.102 0.000 0.203 51 E C -0.166 176.470 176.600 0.060 0.000 1.013 51 E CA -0.771 55.705 56.400 0.128 0.000 0.927 51 E CB 0.849 30.624 29.700 0.125 0.000 1.012 51 E HN 0.163 8.777 8.360 0.423 0.000 0.482 52 D N -2.108 118.323 120.400 0.052 0.000 4.137 52 D HA -0.334 4.376 4.640 0.021 -0.057 0.214 52 D C 0.537 176.811 176.300 -0.044 0.000 1.236 52 D CA 2.674 56.681 54.000 0.012 0.000 2.360 52 D CB -1.238 39.574 40.800 0.021 0.000 1.205 52 D HN 0.170 8.541 8.370 0.105 0.062 0.406 53 G N 2.125 110.901 108.800 -0.041 0.000 3.008 53 G HA2 -0.105 3.812 3.960 -0.072 0.000 0.272 53 G HA3 -0.105 3.829 3.960 -0.043 0.000 0.272 53 G C -0.894 173.940 174.900 -0.110 0.000 0.764 53 G CA 0.164 45.225 45.100 -0.065 0.000 2.029 53 G HN -0.080 8.145 8.290 -0.015 0.055 0.587 54 R N 0.411 120.785 120.500 -0.211 0.000 2.604 54 R HA 0.253 4.441 4.340 -0.254 0.000 0.270 54 R C -1.759 174.257 176.300 -0.473 0.000 1.052 54 R CA -1.543 54.332 56.100 -0.375 0.000 0.902 54 R CB 3.795 33.735 30.300 -0.600 0.000 1.233 54 R HN -0.347 7.755 8.270 -0.205 0.046 0.455 55 T N 4.675 118.988 114.554 -0.400 0.000 2.882 55 T HA 0.380 4.725 4.350 -0.262 -0.151 0.287 55 T C 1.587 176.053 174.700 -0.389 0.000 0.992 55 T CA 0.103 62.018 62.100 -0.308 0.000 1.076 55 T CB 1.125 69.887 68.868 -0.177 0.000 0.961 55 T HN 0.187 8.238 8.240 -0.315 0.000 0.490 56 L N 4.610 125.662 121.223 -0.285 0.000 2.187 56 L HA -0.340 3.820 4.340 -0.301 0.000 0.213 56 L C 1.199 177.997 176.870 -0.120 0.000 1.100 56 L CA 3.386 58.095 54.840 -0.218 0.000 0.765 56 L CB -0.693 41.288 42.059 -0.130 0.000 0.904 56 L HN 0.985 8.975 8.230 -0.230 0.103 0.437 57 S N -3.573 112.069 115.700 -0.097 0.000 2.481 57 S HA -0.215 4.235 4.470 -0.033 0.000 0.231 57 S C 0.654 175.238 174.600 -0.026 0.000 0.996 57 S CA 2.488 60.658 58.200 -0.049 0.000 0.942 57 S CB -0.672 62.501 63.200 -0.045 0.000 0.768 57 S HN -0.125 8.095 8.310 -0.113 0.022 0.520 58 D N -0.217 120.164 120.400 -0.032 0.000 2.216 58 D HA -0.091 4.572 4.640 0.039 0.000 0.208 58 D C 1.278 177.685 176.300 0.177 0.000 0.960 58 D CA 1.750 55.781 54.000 0.052 0.000 0.861 58 D CB 0.459 41.285 40.800 0.043 0.000 0.985 58 D HN -0.390 7.755 8.370 -0.103 0.163 0.493 59 Y N -2.979 117.216 120.300 -0.175 0.000 2.475 59 Y HA -0.035 4.401 4.550 -0.189 0.000 0.289 59 Y C -0.128 175.655 175.900 -0.194 0.000 1.121 59 Y CA 0.192 58.137 58.100 -0.259 0.000 1.257 59 Y CB 0.430 38.564 38.460 -0.544 0.000 1.026 59 Y HN -0.786 7.531 8.280 0.063 0.000 0.555 60 N N -1.558 117.156 118.700 0.024 0.000 2.473 60 N HA -0.287 4.527 4.740 0.014 -0.066 0.298 60 N C -1.500 174.041 175.510 0.052 0.000 1.390 60 N CA 1.513 54.578 53.050 0.025 0.000 0.659 60 N CB -0.657 37.846 38.487 0.027 0.000 0.968 60 N HN -0.270 7.996 8.380 0.018 0.124 0.508 61 I N -1.845 118.767 120.570 0.069 0.000 2.918 61 I HA 0.300 4.535 4.170 0.108 0.000 0.301 61 I C -3.148 173.023 176.117 0.090 0.000 1.312 61 I CA -1.544 59.825 61.300 0.116 0.000 1.007 61 I CB 3.279 41.418 38.000 0.232 0.000 1.281 61 I HN -0.022 8.217 8.210 0.048 0.000 0.440 62 Q N 1.055 120.904 119.800 0.083 0.000 2.280 62 Q HA 0.250 4.616 4.340 0.043 0.000 0.259 62 Q C -0.322 175.716 176.000 0.063 0.000 0.964 62 Q CA -0.647 55.188 55.803 0.054 0.000 0.844 62 Q CB 2.699 31.457 28.738 0.034 0.000 1.334 62 Q HN -0.163 8.162 8.270 0.092 0.000 0.423 63 K N 3.347 123.772 120.400 0.041 0.000 11.046 63 K HA -0.622 3.682 4.320 -0.027 0.000 0.528 63 K C 1.179 177.896 176.600 0.196 0.000 0.384 63 K CA 3.677 60.008 56.287 0.074 0.000 1.939 63 K CB -0.852 31.692 32.500 0.072 0.000 0.775 63 K HN 0.718 8.967 8.250 -0.001 0.000 1.232 64 E N -0.886 119.409 120.200 0.159 0.000 2.352 64 E HA -0.324 4.112 4.350 0.143 0.000 0.203 64 E C 0.478 177.172 176.600 0.157 0.000 1.024 64 E CA 2.268 58.754 56.400 0.144 0.000 0.842 64 E CB -0.580 29.184 29.700 0.106 0.000 0.753 64 E HN -0.112 8.300 8.360 0.125 0.023 0.508 65 S N -1.551 114.252 115.700 0.172 0.000 2.434 65 S HA -0.298 4.340 4.470 0.281 0.000 0.240 65 S C 0.559 175.225 174.600 0.110 0.000 1.052 65 S CA 1.900 60.218 58.200 0.198 0.000 1.198 65 S CB -0.092 63.230 63.200 0.204 0.000 1.124 65 S HN -0.432 7.862 8.310 0.156 0.109 0.426 66 T N 2.714 117.352 114.554 0.140 0.000 3.107 66 T HA -0.387 4.207 4.350 0.174 -0.140 0.431 66 T C 0.998 175.700 174.700 0.003 0.000 0.773 66 T CA 0.517 62.702 62.100 0.141 0.000 2.334 66 T CB -0.832 68.156 68.868 0.200 0.000 1.592 66 T HN -0.492 7.871 8.240 0.205 0.000 0.542 67 L N -0.320 120.725 121.223 -0.297 0.000 2.353 67 L HA -0.139 3.790 4.340 -0.798 -0.068 0.220 67 L C -0.937 175.219 176.870 -1.190 0.000 1.133 67 L CA 1.532 55.884 54.840 -0.813 0.000 0.798 67 L CB -0.192 41.110 42.059 -1.262 0.000 0.922 67 L HN -0.351 7.734 8.230 -0.242 0.000 0.445 68 H N -8.276 110.695 119.070 -0.165 0.000 3.971 68 H HA -0.508 4.218 4.556 -0.068 -0.210 0.249 68 H C -1.868 173.406 175.328 -0.089 0.000 0.596 68 H CA 0.550 56.540 56.048 -0.097 0.000 0.746 68 H CB -1.273 28.443 29.762 -0.077 0.000 1.110 68 H HN -0.605 7.474 8.280 -0.226 0.065 0.358 69 L N -0.906 120.343 121.223 0.042 0.000 2.410 69 L HA 0.511 5.008 4.340 -0.028 -0.174 0.270 69 L C -0.746 176.158 176.870 0.057 0.000 0.983 69 L CA -1.252 53.595 54.840 0.011 0.000 0.822 69 L CB 2.568 44.621 42.059 -0.010 0.000 1.285 69 L HN 0.017 8.300 8.230 0.088 0.000 0.409 70 V N 0.042 119.987 119.914 0.052 0.000 2.656 70 V HA 0.551 4.693 4.120 0.037 0.000 0.307 70 V C -1.859 174.250 176.094 0.025 0.000 1.051 70 V CA -1.122 61.204 62.300 0.044 0.000 0.893 70 V CB 1.920 33.778 31.823 0.058 0.000 0.999 70 V HN -0.014 8.198 8.190 0.038 0.000 0.426 71 L N 3.755 124.989 121.223 0.018 0.000 2.322 71 L HA 0.418 4.767 4.340 0.014 0.000 0.252 71 L C -0.556 176.320 176.870 0.010 0.000 1.055 71 L CA -0.991 53.857 54.840 0.013 0.000 0.849 71 L CB 2.587 44.653 42.059 0.010 0.000 1.446 71 L HN -0.140 8.100 8.230 0.016 0.000 0.416 72 R N -2.072 118.433 120.500 0.008 0.000 5.364 72 R HA 0.002 4.345 4.340 0.005 0.000 0.246 72 R C 0.113 176.417 176.300 0.006 0.000 0.927 72 R CA 0.330 56.434 56.100 0.006 0.000 1.276 72 R CB 0.553 30.857 30.300 0.005 0.000 1.275 72 R HN 0.280 8.555 8.270 0.008 0.000 0.685 73 L N -3.634 117.592 121.223 0.005 0.000 4.373 73 L HA -0.399 3.943 4.340 0.004 0.000 0.371 73 L C -0.284 176.589 176.870 0.005 0.000 1.222 73 L CA 2.279 57.122 54.840 0.005 0.000 2.643 73 L CB -0.545 41.517 42.059 0.005 0.000 1.094 73 L HN 0.449 8.681 8.230 0.004 0.000 0.692 74 R N -0.066 120.438 120.500 0.007 0.000 2.490 74 R HA 0.091 4.435 4.340 0.006 0.000 0.278 74 R C -0.113 176.191 176.300 0.006 0.000 1.069 74 R CA -0.237 55.867 56.100 0.007 0.000 1.080 74 R CB 0.471 30.776 30.300 0.009 0.000 1.030 74 R HN -0.167 8.008 8.270 0.007 0.099 0.491 75 G N 0.716 109.520 108.800 0.006 0.000 2.830 75 G HA2 -0.253 3.710 3.960 0.005 0.000 0.298 75 G HA3 -0.253 3.710 3.960 0.006 0.000 0.298 75 G C -0.915 173.987 174.900 0.005 0.000 1.031 75 G CA -0.578 44.526 45.100 0.005 0.000 1.179 75 G HN 0.290 8.584 8.290 0.006 0.000 0.527 76 G N 0.000 108.802 108.800 0.004 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 8.293 8.290 0.004 0.000 0.925