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 1g6z_1_A DATA FIRST_RESID -2 DATA SEQUENCE ISXXSPKQEE YEVERIVDEK LDRNGAVKLY RIRWLNYSSR SDTWEPPENL DATA SEQUENCE SGCSAVLAEW KRRKRRLKGS NS 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 -2 I HA 0.000 4.180 4.170 0.016 0.000 0.000 -2 I C 0.000 176.126 176.117 0.016 0.000 0.000 -2 I CA 0.000 61.311 61.300 0.018 0.000 0.000 -2 I CB 0.000 38.014 38.000 0.024 0.000 0.000 3 P HA 0.206 4.635 4.420 0.014 0.000 0.243 3 P C -1.080 176.229 177.300 0.014 0.000 1.672 3 P CA -0.527 62.581 63.100 0.013 0.000 1.000 3 P CB -0.445 31.261 31.700 0.009 0.000 1.562 4 K N 0.070 120.481 120.400 0.018 0.000 2.102 4 K HA -0.023 4.306 4.320 0.015 0.000 0.244 4 K C 1.444 178.057 176.600 0.021 0.000 1.021 4 K CA -0.534 55.764 56.287 0.018 0.000 0.913 4 K CB 0.691 33.204 32.500 0.021 0.000 1.062 4 K HN -0.384 7.769 8.250 0.019 0.109 0.485 5 Q N 0.208 120.020 119.800 0.020 0.000 1.954 5 Q HA -0.322 4.029 4.340 0.018 0.000 0.215 5 Q C -0.134 175.885 176.000 0.031 0.000 1.026 5 Q CA 1.919 57.735 55.803 0.021 0.000 0.881 5 Q CB 0.160 28.909 28.738 0.017 0.000 0.977 5 Q HN 0.291 8.571 8.270 0.017 0.000 0.416 6 E N -4.055 116.166 120.200 0.036 0.000 3.969 6 E HA 0.014 4.397 4.350 0.054 0.000 0.392 6 E C -1.760 174.869 176.600 0.049 0.000 1.040 6 E CA -0.499 55.932 56.400 0.051 0.000 0.784 6 E CB 0.532 30.274 29.700 0.070 0.000 1.278 6 E HN -0.439 7.939 8.360 0.030 0.000 0.515 7 E N 2.971 123.208 120.200 0.062 0.000 2.849 7 E HA -0.276 4.118 4.350 0.072 0.000 0.288 7 E C -0.140 176.518 176.600 0.096 0.000 1.469 7 E CA 0.764 57.213 56.400 0.082 0.000 1.339 7 E CB 0.613 30.367 29.700 0.091 0.000 0.972 7 E HN 0.263 8.660 8.360 0.062 0.000 0.619 8 Y N -0.280 120.021 120.300 0.001 0.000 2.787 8 Y HA -0.301 4.239 4.550 -0.016 0.000 0.400 8 Y C -0.990 174.895 175.900 -0.026 0.000 1.388 8 Y CA 1.235 59.326 58.100 -0.015 0.000 1.814 8 Y CB -0.302 38.146 38.460 -0.020 0.000 1.241 8 Y HN 0.155 8.583 8.280 0.247 0.000 0.483 9 E N 7.459 127.568 120.200 -0.152 0.000 1.893 9 E HA 0.064 4.387 4.350 -0.044 0.000 0.269 9 E C 0.142 176.590 176.600 -0.253 0.000 1.129 9 E CA -1.212 55.111 56.400 -0.127 0.000 0.904 9 E CB -1.429 28.235 29.700 -0.059 0.000 1.077 9 E HN -0.147 8.068 8.360 -0.241 0.000 0.407 10 V N 0.785 120.595 119.914 -0.173 0.000 3.886 10 V HA -0.421 3.646 4.120 -0.088 0.000 0.527 10 V C -1.277 174.689 176.094 -0.215 0.000 1.208 10 V CA 1.892 64.070 62.300 -0.202 0.000 2.156 10 V CB -0.351 31.234 31.823 -0.396 0.000 2.378 10 V HN -0.314 7.835 8.190 -0.067 0.000 0.525 11 E N -0.130 119.938 120.200 -0.220 0.000 2.493 11 E HA 0.246 4.486 4.350 -0.184 0.000 0.243 11 E C -0.866 175.567 176.600 -0.277 0.000 0.875 11 E CA -1.522 54.777 56.400 -0.168 0.000 0.872 11 E CB 1.777 31.466 29.700 -0.018 0.000 1.476 11 E HN -0.006 8.174 8.360 -0.299 0.000 0.394 12 R N 0.807 121.187 120.500 -0.199 0.000 2.443 12 R HA 0.281 4.409 4.340 -0.353 0.000 0.287 12 R C -1.575 174.539 176.300 -0.309 0.000 1.425 12 R CA -0.737 55.215 56.100 -0.246 0.000 1.300 12 R CB 0.673 30.891 30.300 -0.136 0.000 1.129 12 R HN 0.589 9.222 8.270 -0.087 -0.414 0.577 13 I N -0.243 119.977 120.570 -0.583 0.000 7.371 13 I HA -0.311 3.439 4.170 -0.895 -0.117 0.126 13 I C -1.807 173.663 176.117 -1.077 0.000 1.839 13 I CA -0.357 60.328 61.300 -1.024 0.000 2.037 13 I CB -1.821 35.106 38.000 -1.787 0.000 3.641 13 I HN 0.237 8.100 8.210 -0.578 0.000 0.169 14 V N 1.905 121.344 119.914 -0.792 0.000 3.471 14 V HA 0.060 4.166 4.120 -0.291 -0.161 0.258 14 V C -1.055 174.825 176.094 -0.358 0.000 1.192 14 V CA -0.155 61.866 62.300 -0.464 0.000 1.116 14 V CB 1.700 33.318 31.823 -0.342 0.000 0.792 14 V HN 0.914 8.549 8.190 -0.741 0.110 0.459 15 D N -2.504 117.605 120.400 -0.485 0.000 2.725 15 D HA 0.211 4.935 4.640 0.141 0.000 0.292 15 D C -2.636 173.671 176.300 0.011 0.000 1.288 15 D CA -0.204 53.736 54.000 -0.101 0.000 0.784 15 D CB 2.974 43.750 40.800 -0.039 0.000 1.308 15 D HN -0.528 7.437 8.370 -0.676 0.000 0.429 16 E N -2.416 117.930 120.200 0.245 0.000 2.372 16 E HA 0.392 4.945 4.350 0.157 -0.109 0.279 16 E C -1.421 175.274 176.600 0.158 0.000 0.946 16 E CA -0.974 55.554 56.400 0.214 0.000 0.769 16 E CB 2.768 32.682 29.700 0.357 0.000 1.230 16 E HN 0.068 8.596 8.360 0.280 0.000 0.442 17 K N 2.860 123.279 120.400 0.033 0.000 2.394 17 K HA 0.448 4.794 4.320 0.044 0.000 0.260 17 K C -1.107 175.451 176.600 -0.070 0.000 0.967 17 K CA -0.971 55.318 56.287 0.003 0.000 0.855 17 K CB 1.629 34.112 32.500 -0.027 0.000 1.101 17 K HN 0.629 8.718 8.250 -0.092 0.106 0.433 18 L N 3.169 124.375 121.223 -0.029 0.000 2.472 18 L HA 0.693 5.104 4.340 -0.058 -0.105 0.256 18 L C -0.174 176.678 176.870 -0.029 0.000 1.111 18 L CA -1.057 53.764 54.840 -0.031 0.000 0.800 18 L CB 1.381 43.441 42.059 0.003 0.000 1.286 18 L HN 0.453 8.686 8.230 0.004 0.000 0.479 19 D N -2.531 117.856 120.400 -0.021 0.000 2.621 19 D HA 0.219 4.845 4.640 -0.024 0.000 0.255 19 D C 0.885 177.179 176.300 -0.010 0.000 1.122 19 D CA -1.673 52.316 54.000 -0.019 0.000 1.096 19 D CB 1.296 42.084 40.800 -0.020 0.000 1.282 19 D HN 0.027 8.387 8.370 -0.016 0.000 0.619 20 R N -2.479 118.016 120.500 -0.009 0.000 2.328 20 R HA -0.203 4.134 4.340 -0.004 0.000 0.207 20 R C -0.396 175.903 176.300 -0.002 0.000 1.056 20 R CA 2.346 58.443 56.100 -0.005 0.000 1.016 20 R CB -0.893 29.403 30.300 -0.006 0.000 0.872 20 R HN 0.500 8.763 8.270 -0.012 0.000 0.471 21 N N -2.093 116.606 118.700 -0.002 0.000 2.467 21 N HA -0.021 4.721 4.740 0.002 0.000 0.184 21 N C 0.423 175.936 175.510 0.005 0.000 1.106 21 N CA -0.064 52.987 53.050 0.002 0.000 0.892 21 N CB -0.801 37.688 38.487 0.002 0.000 0.969 21 N HN -0.650 7.748 8.380 -0.004 -0.022 0.454 22 G N -1.618 107.185 108.800 0.005 0.000 2.184 22 G HA2 -0.473 3.493 3.960 0.010 0.000 0.264 22 G HA3 -0.473 3.493 3.960 0.010 0.000 0.264 22 G C -1.245 173.664 174.900 0.015 0.000 0.975 22 G CA 0.548 45.654 45.100 0.010 0.000 0.642 22 G HN 0.149 8.270 8.290 0.002 0.170 0.536 23 A N -1.347 121.479 122.820 0.011 0.000 2.298 23 A HA 0.389 4.726 4.320 0.029 0.000 0.302 23 A C -1.209 176.373 177.584 -0.002 0.000 1.177 23 A CA -1.910 50.136 52.037 0.016 0.000 0.912 23 A CB 2.046 21.056 19.000 0.016 0.000 1.331 23 A HN -0.324 7.964 8.150 0.006 -0.135 0.504 24 V N -2.881 117.028 119.914 -0.008 0.000 3.641 24 V HA -0.176 3.874 4.120 -0.117 0.000 0.286 24 V C 0.199 176.234 176.094 -0.098 0.000 1.027 24 V CA 1.296 63.542 62.300 -0.090 0.000 1.032 24 V CB 0.646 32.407 31.823 -0.103 0.000 1.238 24 V HN 0.239 8.442 8.190 0.022 0.000 0.439 25 K N -3.501 116.795 120.400 -0.173 0.000 2.639 25 K HA 0.131 4.416 4.320 -0.059 0.000 0.155 25 K C -1.576 174.954 176.600 -0.118 0.000 2.086 25 K CA 0.621 56.845 56.287 -0.104 0.000 1.353 25 K CB 3.120 35.574 32.500 -0.077 0.000 2.331 25 K HN -0.200 7.854 8.250 -0.326 0.000 0.554 26 L N -2.608 118.488 121.223 -0.212 0.000 2.568 26 L HA 0.219 4.549 4.340 -0.016 0.000 0.257 26 L C -2.723 174.018 176.870 -0.214 0.000 1.024 26 L CA -0.115 54.666 54.840 -0.099 0.000 0.854 26 L CB 4.882 46.958 42.059 0.027 0.000 1.460 26 L HN -0.347 7.713 8.230 -0.282 0.000 0.409 27 Y N -2.513 117.902 120.300 0.192 0.000 2.553 27 Y HA 0.349 5.040 4.550 0.075 -0.096 0.347 27 Y C -1.930 173.952 175.900 -0.030 0.000 1.019 27 Y CA -1.074 57.058 58.100 0.052 0.000 1.032 27 Y CB 5.004 43.382 38.460 -0.136 0.000 1.284 27 Y HN 0.589 9.054 8.280 0.308 0.000 0.466 28 R N 1.798 122.147 120.500 -0.251 0.000 2.387 28 R HA 0.462 4.318 4.340 -1.016 -0.125 0.314 28 R C -1.947 173.963 176.300 -0.651 0.000 0.958 28 R CA -1.277 54.284 56.100 -0.899 0.000 0.846 28 R CB 2.805 32.153 30.300 -1.587 0.000 1.147 28 R HN 0.758 8.808 8.270 -0.171 0.118 0.447 29 I N 5.999 126.223 120.570 -0.578 0.000 2.410 29 I HA 0.279 4.016 4.170 -0.723 0.000 0.286 29 I C -1.867 173.807 176.117 -0.738 0.000 1.009 29 I CA -1.863 59.019 61.300 -0.696 0.000 1.111 29 I CB 1.397 38.925 38.000 -0.787 0.000 1.262 29 I HN 0.332 8.233 8.210 -0.516 0.000 0.443 30 R N 7.257 127.330 120.500 -0.712 0.000 2.532 30 R HA 0.030 4.311 4.340 -0.099 0.000 0.272 30 R C -1.885 174.064 176.300 -0.584 0.000 1.032 30 R CA -0.193 55.661 56.100 -0.409 0.000 1.089 30 R CB 1.835 32.000 30.300 -0.225 0.000 1.098 30 R HN 0.162 8.037 8.270 -0.659 0.000 0.526 31 W N 0.699 121.903 121.300 -0.160 0.000 2.012 31 W HA 0.129 4.621 4.660 -0.280 0.000 0.291 31 W C -1.389 175.062 176.519 -0.113 0.000 1.041 31 W CA -1.957 55.259 57.345 -0.215 0.000 0.983 31 W CB -1.272 28.027 29.460 -0.268 0.000 0.892 31 W HN -0.146 8.234 8.180 0.333 0.000 0.259 32 L N -1.885 119.403 121.223 0.109 0.000 2.127 32 L HA 0.081 4.536 4.340 0.107 -0.051 0.203 32 L C 0.305 177.239 176.870 0.106 0.000 1.080 32 L CA 1.823 56.720 54.840 0.095 0.000 0.768 32 L CB 0.115 42.210 42.059 0.060 0.000 0.924 32 L HN -0.360 7.901 8.230 0.052 0.000 0.444 33 N N -2.238 116.514 118.700 0.085 0.000 2.091 33 N HA -0.274 4.538 4.740 0.119 0.000 0.193 33 N C 0.741 176.416 175.510 0.274 0.000 1.021 33 N CA 2.637 55.769 53.050 0.137 0.000 0.862 33 N CB -0.567 37.983 38.487 0.106 0.000 1.018 33 N HN -0.011 8.394 8.380 0.041 0.000 0.429 34 Y N -1.426 118.928 120.300 0.091 0.000 2.196 34 Y HA -0.148 4.422 4.550 0.033 0.000 0.265 34 Y C 1.626 177.529 175.900 0.006 0.000 1.076 34 Y CA 1.296 59.423 58.100 0.045 0.000 1.070 34 Y CB -0.202 38.285 38.460 0.045 0.000 1.009 34 Y HN -0.206 8.185 8.280 0.204 0.012 0.473 35 S N -1.291 114.519 115.700 0.183 0.000 2.478 35 S HA -0.159 4.336 4.470 0.042 0.000 0.222 35 S C 0.827 175.465 174.600 0.064 0.000 1.008 35 S CA 0.776 59.014 58.200 0.064 0.000 0.928 35 S CB 0.733 63.930 63.200 -0.005 0.000 0.781 35 S HN -0.171 8.275 8.310 0.227 0.000 0.518 36 S N -0.454 115.300 115.700 0.090 0.000 3.261 36 S HA -0.342 4.162 4.470 0.078 0.012 0.287 36 S C -1.124 173.507 174.600 0.053 0.000 1.281 36 S CA 1.875 60.117 58.200 0.070 0.000 1.053 36 S CB -0.532 62.703 63.200 0.058 0.000 1.251 36 S HN -0.376 7.946 8.310 0.124 0.063 0.659 37 R N -0.604 119.926 120.500 0.050 0.000 2.523 37 R HA 0.246 4.613 4.340 0.044 0.000 0.278 37 R C -1.806 174.518 176.300 0.040 0.000 1.150 37 R CA -0.270 55.854 56.100 0.040 0.000 0.987 37 R CB 2.361 32.678 30.300 0.028 0.000 1.232 37 R HN -0.454 7.787 8.270 0.053 0.060 0.424 38 S N 2.895 118.627 115.700 0.054 0.000 3.223 38 S HA -0.317 4.196 4.470 0.071 0.000 0.856 38 S C -1.303 173.350 174.600 0.089 0.000 1.079 38 S CA -0.174 58.064 58.200 0.064 0.000 1.166 38 S CB 0.661 63.890 63.200 0.048 0.000 0.818 38 S HN 0.233 8.576 8.310 0.054 0.000 0.256 39 D N 1.369 121.832 120.400 0.106 0.000 2.449 39 D HA 0.097 4.937 4.640 0.333 0.000 0.250 39 D C -1.226 175.148 176.300 0.124 0.000 1.050 39 D CA -0.655 53.445 54.000 0.166 0.000 1.024 39 D CB 1.732 42.544 40.800 0.019 0.000 1.218 39 D HN -0.194 8.231 8.370 0.091 0.000 0.566 40 T N -2.216 112.449 114.554 0.184 0.000 2.901 40 T HA 0.372 4.861 4.350 0.230 0.000 0.293 40 T C -1.802 172.903 174.700 0.009 0.000 1.084 40 T CA -1.836 60.362 62.100 0.163 0.000 1.008 40 T CB 1.973 70.954 68.868 0.188 0.000 1.170 40 T HN -0.213 8.279 8.240 0.420 0.000 0.509 41 W N 1.527 122.901 121.300 0.124 0.000 2.606 41 W HA 0.723 5.592 4.660 0.091 -0.154 0.332 41 W C -0.838 175.741 176.519 0.099 0.000 1.052 41 W CA -1.231 56.170 57.345 0.093 0.000 1.223 41 W CB 2.166 31.658 29.460 0.053 0.000 1.383 41 W HN 0.307 8.807 8.180 0.533 0.000 0.524 42 E N -0.461 119.923 120.200 0.306 0.000 2.331 42 E HA 0.487 4.961 4.350 0.208 0.000 0.275 42 E C -2.352 174.390 176.600 0.236 0.000 0.895 42 E CA -3.062 53.474 56.400 0.227 0.000 0.753 42 E CB 1.736 31.543 29.700 0.178 0.000 1.216 42 E HN 0.545 9.088 8.360 0.304 0.000 0.434 43 P HA 0.374 4.883 4.420 0.149 0.000 0.274 43 P C -1.293 176.149 177.300 0.237 0.000 1.246 43 P CA -1.862 61.340 63.100 0.169 0.000 0.795 43 P CB -0.781 30.981 31.700 0.104 0.000 1.006 44 P HA -0.239 4.468 4.420 0.479 0.000 0.215 44 P C 1.212 178.614 177.300 0.169 0.000 1.157 44 P CA 2.507 65.813 63.100 0.343 0.000 0.863 44 P CB 0.129 32.029 31.700 0.333 0.000 0.787 45 E N -3.534 116.740 120.200 0.123 0.000 2.233 45 E HA -0.350 4.046 4.350 0.076 0.000 0.199 45 E C 1.490 178.131 176.600 0.069 0.000 1.004 45 E CA 2.992 59.440 56.400 0.081 0.000 0.819 45 E CB -1.148 28.590 29.700 0.064 0.000 0.738 45 E HN 0.674 9.107 8.360 0.121 0.000 0.478 46 N N -2.741 116.006 118.700 0.078 0.000 2.409 46 N HA -0.146 4.626 4.740 0.054 0.000 0.179 46 N C 0.832 176.370 175.510 0.047 0.000 1.032 46 N CA 0.878 53.966 53.050 0.063 0.000 0.898 46 N CB 0.230 38.763 38.487 0.076 0.000 0.971 46 N HN -0.658 7.743 8.380 0.099 0.037 0.441 47 L N -3.382 117.866 121.223 0.042 0.000 2.718 47 L HA 0.112 4.445 4.340 -0.012 0.000 0.242 47 L C -0.172 176.700 176.870 0.003 0.000 1.203 47 L CA -0.564 54.274 54.840 -0.003 0.000 1.011 47 L CB -1.654 40.366 42.059 -0.066 0.000 1.250 47 L HN -0.269 7.831 8.230 0.070 0.172 0.437 48 S N -2.146 113.566 115.700 0.021 0.000 2.763 48 S HA -0.018 4.464 4.470 0.019 0.000 0.237 48 S C 0.798 175.406 174.600 0.012 0.000 0.966 48 S CA 0.492 58.704 58.200 0.020 0.000 1.017 48 S CB 0.076 63.293 63.200 0.028 0.000 0.780 48 S HN -0.726 7.467 8.310 0.030 0.134 0.476 49 G N -1.145 107.658 108.800 0.005 0.000 3.193 49 G HA2 0.185 4.148 3.960 0.004 0.000 0.183 49 G HA3 0.185 4.151 3.960 0.009 0.000 0.183 49 G C 0.072 174.967 174.900 -0.007 0.000 1.254 49 G CA 0.291 45.393 45.100 0.003 0.000 0.898 49 G HN -0.183 7.962 8.290 -0.000 0.145 0.816 50 C N 1.611 120.898 119.300 -0.022 0.000 2.305 50 C HA 0.186 4.624 4.460 -0.036 0.000 0.361 50 C C 1.078 176.040 174.990 -0.048 0.000 1.312 50 C CA -0.642 58.350 59.018 -0.044 0.000 1.705 50 C CB -0.227 27.466 27.740 -0.078 0.000 1.882 50 C HN -0.517 7.586 8.230 -0.021 0.115 0.587 51 S N 2.629 118.313 115.700 -0.027 0.000 2.399 51 S HA -0.433 4.027 4.470 -0.018 0.000 0.235 51 S C 1.549 176.135 174.600 -0.025 0.000 1.063 51 S CA 4.610 62.798 58.200 -0.020 0.000 1.070 51 S CB 0.012 63.206 63.200 -0.010 0.000 0.904 51 S HN 0.235 8.390 8.310 -0.019 0.143 0.456 52 A N -0.678 122.124 122.820 -0.030 0.000 1.855 52 A HA -0.217 4.088 4.320 -0.024 0.000 0.215 52 A C 1.530 179.088 177.584 -0.044 0.000 1.191 52 A CA 3.277 55.294 52.037 -0.033 0.000 0.613 52 A CB -0.884 18.094 19.000 -0.036 0.000 0.829 52 A HN 0.305 8.427 8.150 -0.028 0.011 0.442 53 V N -1.006 118.867 119.914 -0.069 0.000 2.252 53 V HA -0.439 3.621 4.120 -0.101 0.000 0.249 53 V C 2.133 178.185 176.094 -0.071 0.000 1.056 53 V CA 2.920 65.159 62.300 -0.102 0.000 1.022 53 V CB -0.692 31.034 31.823 -0.162 0.000 0.641 53 V HN -0.513 7.636 8.190 -0.068 0.000 0.445 54 L N -2.426 118.751 121.223 -0.077 0.000 2.127 54 L HA -0.435 3.871 4.340 -0.056 0.000 0.211 54 L C 2.027 178.921 176.870 0.040 0.000 1.089 54 L CA 3.063 57.880 54.840 -0.037 0.000 0.757 54 L CB -1.323 40.704 42.059 -0.054 0.000 0.899 54 L HN 0.662 8.726 8.230 -0.086 0.114 0.434 55 A N -1.021 121.805 122.820 0.011 0.000 1.902 55 A HA -0.358 3.969 4.320 0.012 0.000 0.217 55 A C 1.823 179.421 177.584 0.023 0.000 1.181 55 A CA 3.300 55.344 52.037 0.012 0.000 0.623 55 A CB -1.121 17.876 19.000 -0.005 0.000 0.818 55 A HN -0.068 7.947 8.150 -0.012 0.127 0.443 56 E N -0.705 119.516 120.200 0.034 0.000 2.106 56 E HA -0.314 4.047 4.350 0.019 0.000 0.192 56 E C 1.899 178.562 176.600 0.105 0.000 0.984 56 E CA 2.475 58.903 56.400 0.048 0.000 0.806 56 E CB -0.252 29.471 29.700 0.037 0.000 0.750 56 E HN -0.387 7.902 8.360 0.018 0.082 0.458 57 W N 2.117 123.361 121.300 -0.092 0.000 2.332 57 W HA -0.416 4.200 4.660 -0.072 0.000 0.321 57 W C 1.681 178.171 176.519 -0.048 0.000 1.219 57 W CA 2.860 60.154 57.345 -0.085 0.000 1.277 57 W CB 0.551 29.927 29.460 -0.140 0.000 1.161 57 W HN -0.262 8.058 8.180 0.232 0.000 0.476 58 K N -3.292 117.084 120.400 -0.041 0.000 2.034 58 K HA -0.542 3.651 4.320 -0.211 0.000 0.214 58 K C 2.429 178.931 176.600 -0.163 0.000 1.051 58 K CA 3.296 59.505 56.287 -0.131 0.000 0.931 58 K CB -0.806 31.675 32.500 -0.032 0.000 0.715 58 K HN 0.054 8.368 8.250 0.106 0.000 0.446 59 R N -2.670 117.772 120.500 -0.096 0.000 2.170 59 R HA -0.338 3.955 4.340 -0.078 0.000 0.242 59 R C 2.459 178.678 176.300 -0.134 0.000 1.145 59 R CA 2.918 58.965 56.100 -0.088 0.000 0.984 59 R CB -0.223 30.049 30.300 -0.046 0.000 0.869 59 R HN -0.332 7.907 8.270 -0.052 0.000 0.455 60 R N -1.702 118.675 120.500 -0.205 0.000 2.173 60 R HA -0.106 4.129 4.340 -0.174 0.000 0.208 60 R C 2.140 178.180 176.300 -0.434 0.000 1.035 60 R CA 1.940 57.876 56.100 -0.274 0.000 1.004 60 R CB -0.137 30.014 30.300 -0.247 0.000 0.917 60 R HN -0.141 7.849 8.270 -0.199 0.160 0.462 61 K N -0.584 119.469 120.400 -0.577 0.000 2.228 61 K HA -0.374 3.505 4.320 -0.735 0.000 0.205 61 K C 2.217 178.644 176.600 -0.288 0.000 1.045 61 K CA 3.427 59.389 56.287 -0.542 0.000 0.931 61 K CB -0.551 31.691 32.500 -0.431 0.000 0.727 61 K HN 0.334 8.030 8.250 -0.560 0.218 0.458 62 R N -3.103 117.270 120.500 -0.212 0.000 2.057 62 R HA -0.339 3.932 4.340 -0.115 0.000 0.229 62 R C 2.240 178.470 176.300 -0.117 0.000 1.136 62 R CA 3.117 59.137 56.100 -0.132 0.000 0.952 62 R CB -0.163 30.078 30.300 -0.099 0.000 0.848 62 R HN -0.741 7.360 8.270 -0.222 0.036 0.430 63 R N -1.210 119.215 120.500 -0.125 0.000 2.070 63 R HA -0.129 4.169 4.340 -0.070 0.000 0.227 63 R C 0.911 177.155 176.300 -0.094 0.000 1.147 63 R CA 1.311 57.355 56.100 -0.094 0.000 0.924 63 R CB -0.639 29.612 30.300 -0.082 0.000 0.827 63 R HN -0.752 7.431 8.270 -0.145 0.000 0.431 64 L N 0.886 122.030 121.223 -0.131 0.000 2.628 64 L HA -0.220 4.088 4.340 -0.053 0.000 0.274 64 L C 0.743 177.567 176.870 -0.076 0.000 1.209 64 L CA 1.306 56.086 54.840 -0.099 0.000 0.930 64 L CB -0.477 41.493 42.059 -0.148 0.000 1.183 64 L HN -0.429 7.695 8.230 -0.178 0.000 0.492 65 K N 3.880 124.261 120.400 -0.032 0.000 10.883 65 K HA -0.413 3.904 4.320 -0.005 0.000 0.526 65 K C -0.695 175.888 176.600 -0.028 0.000 0.382 65 K CA 1.383 57.659 56.287 -0.018 0.000 1.943 65 K CB -0.695 31.801 32.500 -0.007 0.000 0.766 65 K HN 0.830 9.068 8.250 -0.021 0.000 1.214 66 G N -1.343 107.430 108.800 -0.045 0.000 3.115 66 G HA2 -0.263 3.757 3.960 -0.056 0.000 0.291 66 G HA3 -0.263 3.673 3.960 -0.039 0.000 0.291 66 G C -0.704 174.180 174.900 -0.028 0.000 1.012 66 G CA 0.263 45.337 45.100 -0.043 0.000 0.929 66 G HN 0.018 8.226 8.290 -0.059 0.046 0.413 67 S N 1.897 117.581 115.700 -0.027 0.000 4.948 67 S HA -0.095 4.367 4.470 -0.014 0.000 0.154 67 S C -0.324 174.266 174.600 -0.017 0.000 1.026 67 S CA 0.230 58.420 58.200 -0.017 0.000 1.308 67 S CB 0.412 63.606 63.200 -0.009 0.000 1.915 67 S HN 0.336 8.624 8.310 -0.036 0.000 0.680 68 N N -1.759 116.931 118.700 -0.017 0.000 2.454 68 N HA 0.008 4.737 4.740 -0.019 0.000 0.321 68 N C -0.314 175.189 175.510 -0.012 0.000 0.690 68 N CA 0.012 53.053 53.050 -0.014 0.000 0.556 68 N CB 0.051 38.533 38.487 -0.008 0.000 2.430 68 N HN -0.001 8.369 8.380 -0.017 0.000 1.189 69 S N 0.000 115.697 115.700 -0.005 0.000 2.498 69 S HA 0.000 4.473 4.470 0.005 0.000 0.327 69 S CA 0.000 58.203 58.200 0.005 0.000 1.107 69 S CB 0.000 63.208 63.200 0.013 0.000 0.593 69 S HN 0.000 8.308 8.310 -0.003 0.000 0.517