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 2b3c_1_A DATA FIRST_RESID 1 DATA SEQUENCE KDGYLVEKTG cKKTcYKLGE NDFcNREcKW KHIGGSYGYc YGFGcYcEGL DATA SEQUENCE PDSTQTWPLP NKTc 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 K HA 0.000 4.325 4.320 0.008 0.000 0.191 1 K C 0.000 176.577 176.600 -0.038 0.000 0.988 1 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 1 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 2 D N 3.083 123.462 120.400 -0.036 0.000 2.272 2 D HA 0.844 5.460 4.640 -0.273 -0.140 0.247 2 D C -0.537 175.630 176.300 -0.221 0.000 0.990 2 D CA -1.408 52.488 54.000 -0.172 0.000 0.931 2 D CB 2.820 43.637 40.800 0.029 0.000 1.195 2 D HN 0.036 8.414 8.370 0.013 0.000 0.477 3 G N -2.447 105.988 108.800 -0.607 0.000 2.550 3 G HA2 0.380 4.364 3.960 0.041 0.000 0.293 3 G HA3 0.380 4.272 3.960 -0.114 0.000 0.293 3 G C -3.199 171.400 174.900 -0.502 0.000 1.402 3 G CA 0.186 45.121 45.100 -0.275 0.000 0.784 3 G HN 0.369 8.021 8.290 -1.063 0.000 0.482 4 Y N -1.642 118.699 120.300 0.068 0.000 2.420 4 Y HA 0.426 5.035 4.550 0.098 0.000 0.334 4 Y C -0.354 175.623 175.900 0.130 0.000 1.094 4 Y CA -0.181 58.016 58.100 0.162 0.000 1.126 4 Y CB 3.690 42.369 38.460 0.365 0.000 1.217 4 Y HN -0.089 8.414 8.280 0.373 0.000 0.462 5 L N 0.993 122.365 121.223 0.247 0.000 2.418 5 L HA 0.075 4.505 4.340 0.151 0.000 0.265 5 L C -0.603 176.388 176.870 0.202 0.000 1.143 5 L CA -0.053 54.893 54.840 0.177 0.000 0.809 5 L CB 1.545 43.676 42.059 0.120 0.000 1.124 5 L HN -0.180 8.196 8.230 0.243 0.000 0.456 6 V N -2.192 117.842 119.914 0.199 0.000 3.420 6 V HA 0.550 4.886 4.120 0.231 -0.078 0.295 6 V C -1.094 175.075 176.094 0.125 0.000 1.201 6 V CA -3.267 59.170 62.300 0.228 0.000 0.995 6 V CB 2.385 34.389 31.823 0.301 0.000 1.244 6 V HN 0.002 8.291 8.190 0.165 0.000 0.466 7 E N -1.960 118.312 120.200 0.120 0.000 2.404 7 E HA 0.207 4.601 4.350 0.074 0.000 0.264 7 E C -0.640 175.999 176.600 0.066 0.000 0.946 7 E CA -2.012 54.435 56.400 0.078 0.000 0.806 7 E CB 3.781 33.515 29.700 0.057 0.000 1.334 7 E HN -0.044 8.295 8.360 0.171 0.123 0.429 8 K N -0.415 120.014 120.400 0.048 0.000 2.000 8 K HA -0.289 4.039 4.320 0.013 0.000 0.218 8 K C 1.516 178.139 176.600 0.039 0.000 1.053 8 K CA 2.828 59.134 56.287 0.031 0.000 0.946 8 K CB 0.022 32.541 32.500 0.031 0.000 0.723 8 K HN 0.544 8.825 8.250 0.052 0.000 0.446 9 T N -6.362 108.220 114.554 0.047 0.000 3.051 9 T HA -0.144 4.229 4.350 0.038 0.000 0.269 9 T C 0.962 175.705 174.700 0.072 0.000 1.127 9 T CA 0.927 63.057 62.100 0.050 0.000 1.107 9 T CB 0.562 69.460 68.868 0.050 0.000 0.898 9 T HN -0.063 8.205 8.240 0.047 0.000 0.517 10 G N 0.258 109.117 108.800 0.099 0.000 2.307 10 G HA2 -0.300 3.787 3.960 0.146 0.000 0.210 10 G HA3 -0.300 3.733 3.960 0.123 0.000 0.210 10 G C -0.464 174.603 174.900 0.279 0.000 1.005 10 G CA -0.110 45.082 45.100 0.153 0.000 0.634 10 G HN -0.315 7.819 8.290 0.089 0.210 0.496 11 c N 1.944 120.675 118.600 0.218 0.000 2.865 11 c HA -0.128 4.684 4.570 0.404 0.000 0.365 11 c C 0.120 174.257 174.090 0.079 0.000 1.330 11 c CA 0.399 56.866 56.329 0.230 0.000 2.106 11 c CB 0.833 43.397 42.510 0.090 0.000 2.590 11 c HN -0.137 8.107 8.230 0.145 0.074 0.754 12 K N -1.983 118.240 120.400 -0.295 0.000 2.646 12 K HA 0.217 4.399 4.320 -0.452 -0.134 0.270 12 K C -0.155 176.273 176.600 -0.285 0.000 1.026 12 K CA -0.679 55.251 56.287 -0.596 0.000 1.043 12 K CB 1.455 33.131 32.500 -1.375 0.000 1.383 12 K HN -0.148 7.935 8.250 -0.278 0.000 0.513 13 K N -0.065 120.191 120.400 -0.241 0.000 2.621 13 K HA 0.279 4.515 4.320 -0.141 0.000 0.233 13 K C -1.401 175.098 176.600 -0.169 0.000 0.972 13 K CA -0.873 55.327 56.287 -0.145 0.000 0.988 13 K CB 1.618 34.090 32.500 -0.045 0.000 1.187 13 K HN 0.383 8.470 8.250 -0.272 0.000 0.471 14 T N 4.156 118.574 114.554 -0.227 0.000 2.909 14 T HA 0.075 4.368 4.350 -0.210 -0.069 0.289 14 T C -0.247 174.222 174.700 -0.384 0.000 1.005 14 T CA 0.041 61.974 62.100 -0.280 0.000 1.084 14 T CB 0.764 69.447 68.868 -0.309 0.000 0.975 14 T HN 0.053 8.158 8.240 -0.225 0.000 0.509 15 c N 2.772 121.094 118.600 -0.463 0.000 2.848 15 c HA 0.507 4.813 4.570 -0.440 0.000 0.317 15 c C -0.247 173.354 174.090 -0.816 0.000 1.260 15 c CA -2.622 53.413 56.329 -0.490 0.000 1.656 15 c CB 2.502 44.875 42.510 -0.229 0.000 2.174 15 c HN 0.279 8.267 8.230 -0.403 0.000 0.479 16 Y N -1.333 118.724 120.300 -0.404 0.000 2.458 16 Y HA -0.021 4.063 4.550 -0.776 0.000 0.256 16 Y C 0.124 175.858 175.900 -0.276 0.000 1.159 16 Y CA 0.325 58.151 58.100 -0.458 0.000 1.261 16 Y CB 0.497 38.787 38.460 -0.284 0.000 1.119 16 Y HN 0.355 8.563 8.280 -0.120 0.000 0.524 17 K N 1.054 121.417 120.400 -0.062 0.000 2.419 17 K HA 0.184 4.532 4.320 0.046 0.000 0.244 17 K C -0.974 175.660 176.600 0.057 0.000 1.045 17 K CA -1.261 55.042 56.287 0.027 0.000 1.004 17 K CB 0.044 32.581 32.500 0.061 0.000 1.376 17 K HN -0.355 7.779 8.250 -0.101 0.055 0.460 18 L N 2.908 124.188 121.223 0.096 0.000 2.464 18 L HA -0.242 4.207 4.340 0.181 0.000 0.264 18 L C 1.039 178.016 176.870 0.178 0.000 1.199 18 L CA 0.326 55.266 54.840 0.167 0.000 0.818 18 L CB 0.556 42.736 42.059 0.201 0.000 1.102 18 L HN 0.169 8.458 8.230 0.098 0.000 0.473 19 G N 0.445 109.392 108.800 0.245 0.000 2.582 19 G HA2 -0.211 3.881 3.960 0.220 0.000 0.222 19 G HA3 -0.211 3.844 3.960 0.158 0.000 0.222 19 G C -1.483 173.570 174.900 0.255 0.000 1.311 19 G CA -0.972 44.260 45.100 0.220 0.000 0.915 19 G HN -0.490 7.989 8.290 0.315 0.000 0.528 20 E N 2.035 122.350 120.200 0.192 0.000 2.188 20 E HA -0.394 4.119 4.350 0.272 0.000 0.243 20 E C -0.922 175.788 176.600 0.183 0.000 1.269 20 E CA 0.712 57.233 56.400 0.202 0.000 0.979 20 E CB -0.227 29.553 29.700 0.134 0.000 1.076 20 E HN 0.034 8.479 8.360 0.143 0.000 0.452 21 N N 6.545 125.380 118.700 0.225 0.000 2.602 21 N HA 0.025 4.866 4.740 0.167 0.000 0.238 21 N C -0.054 175.561 175.510 0.174 0.000 1.084 21 N CA -1.208 51.956 53.050 0.191 0.000 0.952 21 N CB 0.258 38.862 38.487 0.196 0.000 1.244 21 N HN 0.045 8.602 8.380 0.301 0.003 0.512 22 D N 7.268 127.740 120.400 0.120 0.000 2.170 22 D HA -0.417 4.235 4.640 0.021 0.000 0.193 22 D C 1.602 177.932 176.300 0.049 0.000 1.004 22 D CA 3.851 57.877 54.000 0.044 0.000 0.860 22 D CB -0.184 40.610 40.800 -0.009 0.000 0.931 22 D HN -0.193 8.243 8.370 0.110 0.000 0.448 23 F N -0.752 119.203 119.950 0.008 0.000 2.043 23 F HA -0.418 4.097 4.527 -0.020 0.000 0.297 23 F C 1.924 177.731 175.800 0.010 0.000 1.118 23 F CA 4.101 62.101 58.000 -0.000 0.000 1.202 23 F CB -0.220 38.786 39.000 0.010 0.000 0.965 23 F HN -0.509 8.039 8.300 0.283 -0.078 0.482 24 c N -2.024 116.749 118.600 0.289 0.000 2.432 24 c HA -0.354 4.330 4.570 0.190 0.000 0.277 24 c C 2.243 176.407 174.090 0.123 0.000 1.249 24 c CA 2.573 59.011 56.329 0.182 0.000 1.725 24 c CB -1.921 40.677 42.510 0.147 0.000 2.028 24 c HN -0.497 8.127 8.230 0.300 -0.215 0.477 25 N N -0.291 118.472 118.700 0.104 0.000 2.069 25 N HA -0.355 4.441 4.740 0.056 -0.022 0.191 25 N C 2.072 177.580 175.510 -0.003 0.000 1.031 25 N CA 3.074 56.151 53.050 0.046 0.000 0.852 25 N CB -0.328 38.172 38.487 0.020 0.000 1.018 25 N HN -0.098 8.361 8.380 0.132 0.000 0.423 26 R N -0.592 119.880 120.500 -0.046 0.000 2.091 26 R HA -0.360 3.890 4.340 -0.150 0.000 0.238 26 R C 2.290 178.519 176.300 -0.118 0.000 1.136 26 R CA 3.555 59.572 56.100 -0.137 0.000 0.959 26 R CB 0.075 30.234 30.300 -0.235 0.000 0.856 26 R HN 0.520 8.647 8.270 -0.033 0.123 0.437 27 E N -2.860 117.342 120.200 0.003 0.000 2.274 27 E HA -0.198 4.226 4.350 0.123 0.000 0.194 27 E C 1.091 177.841 176.600 0.250 0.000 0.996 27 E CA 2.238 58.739 56.400 0.169 0.000 0.840 27 E CB -0.022 29.824 29.700 0.244 0.000 0.772 27 E HN -0.337 7.978 8.360 0.043 0.071 0.491 28 c N -0.685 117.997 118.600 0.136 0.000 2.543 28 c HA -0.153 4.491 4.570 0.122 0.000 0.281 28 c C 1.598 175.766 174.090 0.130 0.000 1.276 28 c CA 1.730 58.128 56.329 0.115 0.000 1.700 28 c CB -0.044 42.500 42.510 0.057 0.000 2.093 28 c HN -0.210 7.907 8.230 0.087 0.166 0.488 29 K N -0.859 119.588 120.400 0.080 0.000 2.555 29 K HA -0.227 4.142 4.320 0.082 0.000 0.193 29 K C 0.590 177.277 176.600 0.145 0.000 1.032 29 K CA 1.156 57.488 56.287 0.075 0.000 1.004 29 K CB -0.734 31.767 32.500 0.002 0.000 0.804 29 K HN -0.414 7.859 8.250 0.039 0.000 0.496 30 W N -2.330 118.960 121.300 -0.016 0.000 2.270 30 W HA -0.472 4.225 4.660 -0.024 -0.052 0.359 30 W C 0.898 177.396 176.519 -0.035 0.000 1.552 30 W CA 2.570 59.904 57.345 -0.019 0.000 1.537 30 W CB 0.121 29.581 29.460 0.000 0.000 1.016 30 W HN -0.608 7.589 8.180 0.245 0.130 0.470 31 K N -5.805 114.863 120.400 0.447 0.000 1.790 31 K HA 0.064 4.482 4.320 0.163 0.000 0.263 31 K C -1.614 175.064 176.600 0.130 0.000 0.838 31 K CA -1.537 54.886 56.287 0.227 0.000 0.662 31 K CB 1.811 34.431 32.500 0.200 0.000 2.216 31 K HN -0.484 8.002 8.250 0.393 0.000 0.769 32 H N 0.570 119.691 119.070 0.084 0.000 3.026 32 H HA -0.078 4.507 4.556 0.048 0.000 0.289 32 H C -0.317 175.032 175.328 0.036 0.000 1.022 32 H CA 1.593 57.670 56.048 0.048 0.000 1.477 32 H CB -0.009 29.771 29.762 0.030 0.000 1.510 32 H HN 0.239 8.569 8.280 0.083 0.000 0.535 33 I N 3.521 124.199 120.570 0.180 0.000 5.221 33 I HA 0.076 4.289 4.170 0.072 0.000 0.332 33 I C -1.315 174.841 176.117 0.064 0.000 1.170 33 I CA 0.010 61.366 61.300 0.094 0.000 1.501 33 I CB 2.777 40.830 38.000 0.088 0.000 1.706 33 I HN -0.044 8.289 8.210 0.205 0.000 0.564 34 G N -0.417 108.429 108.800 0.077 0.000 2.167 34 G HA2 -0.274 3.721 3.960 0.059 0.000 0.194 34 G HA3 -0.274 3.708 3.960 0.036 0.000 0.194 34 G C -0.342 174.585 174.900 0.044 0.000 1.027 34 G CA -0.090 45.042 45.100 0.052 0.000 0.717 34 G HN -0.059 8.294 8.290 0.106 0.000 0.501 35 G N -1.083 107.747 108.800 0.049 0.000 2.519 35 G HA2 0.094 4.074 3.960 0.032 0.000 0.306 35 G HA3 0.094 4.078 3.960 0.039 0.000 0.306 35 G C -0.223 174.706 174.900 0.049 0.000 0.965 35 G CA -1.090 44.035 45.100 0.042 0.000 1.291 35 G HN -0.246 8.082 8.290 0.062 0.000 0.450 36 S N 5.805 121.547 115.700 0.071 0.000 2.402 36 S HA -0.276 4.227 4.470 0.055 0.000 0.229 36 S C 0.186 174.862 174.600 0.127 0.000 1.021 36 S CA 1.871 60.126 58.200 0.092 0.000 0.974 36 S CB 0.815 64.085 63.200 0.117 0.000 0.800 36 S HN -0.258 8.093 8.310 0.068 0.000 0.484 37 Y N 0.387 120.715 120.300 0.047 0.000 2.433 37 Y HA 0.070 4.671 4.550 0.085 0.000 0.337 37 Y C -2.324 173.652 175.900 0.127 0.000 1.026 37 Y CA 0.762 58.919 58.100 0.094 0.000 1.037 37 Y CB 3.373 41.895 38.460 0.104 0.000 1.245 37 Y HN -0.925 7.461 8.280 0.204 0.017 0.443 38 G N 4.410 113.358 108.800 0.247 0.000 2.753 38 G HA2 0.527 4.707 3.960 0.136 0.000 0.282 38 G HA3 0.527 4.538 3.960 0.086 0.000 0.282 38 G C -2.409 172.674 174.900 0.305 0.000 1.512 38 G CA -0.292 44.925 45.100 0.195 0.000 1.076 38 G HN -0.078 8.229 8.290 0.028 0.000 0.545 39 Y N -0.172 120.251 120.300 0.205 0.000 2.644 39 Y HA 0.482 5.138 4.550 0.177 0.000 0.338 39 Y C -2.619 173.426 175.900 0.243 0.000 1.119 39 Y CA -3.590 54.643 58.100 0.221 0.000 1.060 39 Y CB 1.905 40.535 38.460 0.283 0.000 1.294 39 Y HN 0.330 8.535 8.280 -0.124 0.000 0.472 40 c N 1.116 119.873 118.600 0.261 0.000 2.415 40 c HA 0.560 5.331 4.570 0.113 -0.134 0.369 40 c C -1.630 172.654 174.090 0.323 0.000 1.279 40 c CA -0.011 56.431 56.329 0.188 0.000 1.886 40 c CB -1.110 41.501 42.510 0.169 0.000 2.468 40 c HN 0.532 8.989 8.230 0.377 0.000 0.553 41 Y N 7.661 128.010 120.300 0.082 0.000 2.373 41 Y HA 0.147 4.847 4.550 0.250 0.000 0.336 41 Y C -1.377 174.627 175.900 0.175 0.000 0.979 41 Y CA -0.658 57.527 58.100 0.141 0.000 1.080 41 Y CB 3.088 41.510 38.460 -0.063 0.000 1.190 41 Y HN 0.693 9.130 8.280 0.262 0.000 0.446 42 G N 7.329 115.916 108.800 -0.356 0.000 2.295 42 G HA2 -0.385 3.350 3.960 -0.375 0.000 0.287 42 G HA3 -0.385 3.429 3.960 -0.244 0.000 0.287 42 G C -0.875 174.076 174.900 0.086 0.000 1.055 42 G CA 0.288 45.243 45.100 -0.242 0.000 0.922 42 G HN 0.296 8.265 8.290 -0.535 0.000 0.503 43 F N -3.800 116.070 119.950 -0.133 0.000 2.807 43 F HA -0.427 4.004 4.527 -0.159 0.000 0.297 43 F C -0.936 174.785 175.800 -0.132 0.000 1.024 43 F CA 0.057 57.964 58.000 -0.156 0.000 1.008 43 F CB -1.974 36.903 39.000 -0.205 0.000 1.142 43 F HN -0.338 8.257 8.300 0.491 0.000 0.829 44 G N -3.794 105.083 108.800 0.127 0.000 2.498 44 G HA2 0.032 4.253 3.960 -0.008 0.000 0.301 44 G HA3 0.032 4.093 3.960 0.168 0.000 0.301 44 G C -2.315 172.741 174.900 0.261 0.000 1.577 44 G CA 0.307 45.491 45.100 0.140 0.000 0.868 44 G HN -0.722 7.662 8.290 0.157 0.000 0.599 45 c N 3.787 122.493 118.600 0.177 0.000 2.595 45 c HA -0.040 4.584 4.570 0.091 0.000 0.374 45 c C -1.096 173.046 174.090 0.087 0.000 1.250 45 c CA 1.104 57.506 56.329 0.123 0.000 1.595 45 c CB -2.892 39.679 42.510 0.102 0.000 2.257 45 c HN 0.330 8.625 8.230 0.107 0.000 0.568 46 Y N 6.930 127.036 120.300 -0.322 0.000 2.352 46 Y HA 0.288 4.448 4.550 -0.815 -0.099 0.326 46 Y C -1.644 173.950 175.900 -0.511 0.000 1.166 46 Y CA -0.394 57.290 58.100 -0.694 0.000 1.182 46 Y CB 3.053 40.937 38.460 -0.959 0.000 1.216 46 Y HN 0.852 8.972 8.280 -0.102 0.099 0.474 47 c N 3.393 121.455 118.600 -0.896 0.000 2.848 47 c HA 0.618 5.192 4.570 -0.211 -0.131 0.317 47 c C -1.717 172.088 174.090 -0.475 0.000 1.260 47 c CA -1.802 54.262 56.329 -0.443 0.000 1.656 47 c CB 4.608 46.967 42.510 -0.253 0.000 2.174 47 c HN 0.818 8.213 8.230 -1.392 0.000 0.479 48 E N -0.051 120.067 120.200 -0.136 0.000 2.265 48 E HA 0.258 4.716 4.350 -0.166 -0.208 0.262 48 E C -0.530 176.067 176.600 -0.006 0.000 0.889 48 E CA -0.875 55.482 56.400 -0.072 0.000 0.789 48 E CB 3.191 32.929 29.700 0.063 0.000 1.221 48 E HN 0.535 8.889 8.360 -0.010 0.000 0.414 49 G N 3.206 111.989 108.800 -0.028 0.000 2.186 49 G HA2 -0.347 3.615 3.960 0.003 0.000 0.130 49 G HA3 -0.347 3.627 3.960 0.023 0.000 0.130 49 G C -2.027 172.868 174.900 -0.008 0.000 1.031 49 G CA 0.021 45.122 45.100 0.001 0.000 0.697 49 G HN 1.207 9.340 8.290 -0.060 0.121 0.494 50 L N 0.033 121.237 121.223 -0.031 0.000 2.281 50 L HA 0.360 4.696 4.340 -0.007 0.000 0.285 50 L C -1.552 175.312 176.870 -0.010 0.000 1.074 50 L CA -2.814 52.013 54.840 -0.021 0.000 0.817 50 L CB -0.016 42.017 42.059 -0.043 0.000 1.168 50 L HN -0.799 7.399 8.230 -0.054 0.000 0.434 51 P HA -0.015 4.404 4.420 -0.002 0.000 0.269 51 P C -0.015 177.284 177.300 -0.002 0.000 1.215 51 P CA -0.582 62.517 63.100 -0.002 0.000 0.780 51 P CB 0.897 32.596 31.700 -0.003 0.000 0.898 52 D N -0.605 119.794 120.400 -0.002 0.000 2.311 52 D HA -0.223 4.417 4.640 0.001 0.000 0.212 52 D C 0.845 177.144 176.300 -0.002 0.000 0.972 52 D CA 2.088 56.087 54.000 -0.001 0.000 0.887 52 D CB -0.312 40.487 40.800 -0.002 0.000 0.915 52 D HN 0.318 8.686 8.370 -0.003 0.000 0.497 53 S N -3.790 111.907 115.700 -0.004 0.000 2.650 53 S HA -0.053 4.413 4.470 -0.006 0.000 0.219 53 S C -0.557 174.042 174.600 -0.002 0.000 0.960 53 S CA 0.422 58.619 58.200 -0.005 0.000 0.925 53 S CB 0.160 63.355 63.200 -0.008 0.000 0.775 53 S HN -0.423 7.832 8.310 -0.005 0.052 0.525 54 T N 2.910 117.465 114.554 0.001 0.000 2.837 54 T HA 0.139 4.491 4.350 0.004 0.000 0.285 54 T C -0.921 173.785 174.700 0.010 0.000 0.984 54 T CA -0.026 62.077 62.100 0.005 0.000 1.049 54 T CB 0.903 69.775 68.868 0.007 0.000 0.947 54 T HN -0.236 7.804 8.240 0.001 0.201 0.472 55 Q N 7.201 127.009 119.800 0.013 0.000 2.288 55 Q HA 0.065 4.416 4.340 0.018 0.000 0.258 55 Q C -0.243 175.790 176.000 0.055 0.000 0.957 55 Q CA -0.250 55.568 55.803 0.024 0.000 0.919 55 Q CB 0.452 29.200 28.738 0.017 0.000 1.185 55 Q HN 0.331 8.606 8.270 0.008 0.000 0.408 56 T N 2.761 117.358 114.554 0.072 0.000 2.888 56 T HA 0.348 4.865 4.350 0.157 -0.073 0.288 56 T C -2.110 172.714 174.700 0.206 0.000 1.063 56 T CA -2.154 60.031 62.100 0.142 0.000 1.010 56 T CB 2.108 71.042 68.868 0.111 0.000 1.214 56 T HN -0.050 8.219 8.240 0.049 0.000 0.533 57 W N 0.857 122.228 121.300 0.118 0.000 2.381 57 W HA 0.304 5.003 4.660 0.064 0.000 0.329 57 W C -1.444 175.144 176.519 0.115 0.000 1.157 57 W CA -0.752 56.656 57.345 0.104 0.000 1.240 57 W CB 1.233 30.765 29.460 0.121 0.000 1.199 57 W HN 0.589 8.930 8.180 0.486 0.131 0.579 58 P HA -0.074 2.554 4.420 -2.987 0.000 0.286 58 P C -1.739 175.219 177.300 -0.570 0.000 1.293 58 P CA -0.858 61.444 63.100 -1.331 0.000 0.770 58 P CB 1.013 31.936 31.700 -1.294 0.000 1.206 59 L N -2.064 118.850 121.223 -0.515 0.000 2.472 59 L HA 0.276 4.539 4.340 -0.128 0.000 0.256 59 L C -0.399 176.367 176.870 -0.174 0.000 1.111 59 L CA -1.915 52.801 54.840 -0.207 0.000 0.800 59 L CB -0.411 41.576 42.059 -0.120 0.000 1.286 59 L HN -0.076 7.732 8.230 -0.703 0.000 0.479 60 P HA -0.026 4.346 4.420 -0.080 0.000 0.293 60 P C -0.012 177.236 177.300 -0.086 0.000 1.285 60 P CA -0.088 62.964 63.100 -0.081 0.000 0.775 60 P CB 0.726 32.395 31.700 -0.051 0.000 1.351 61 N N -2.396 116.266 118.700 -0.063 0.000 2.334 61 N HA -0.348 4.353 4.740 -0.065 0.000 0.187 61 N C 1.045 176.523 175.510 -0.053 0.000 1.016 61 N CA 2.362 55.378 53.050 -0.057 0.000 0.879 61 N CB 0.059 38.522 38.487 -0.040 0.000 0.965 61 N HN 0.143 8.492 8.380 -0.052 0.000 0.438 62 K N -0.632 119.739 120.400 -0.048 0.000 2.307 62 K HA -0.017 4.287 4.320 -0.028 0.000 0.240 62 K C -0.767 175.807 176.600 -0.043 0.000 1.214 62 K CA -0.571 55.695 56.287 -0.035 0.000 1.149 62 K CB -0.745 31.741 32.500 -0.024 0.000 1.668 62 K HN -0.339 7.831 8.250 -0.049 0.050 0.314 63 T N 1.143 115.662 114.554 -0.057 0.000 2.701 63 T HA -0.066 4.216 4.350 -0.114 0.000 0.303 63 T C 0.038 174.740 174.700 0.004 0.000 1.030 63 T CA 0.898 62.958 62.100 -0.067 0.000 1.010 63 T CB 0.751 69.567 68.868 -0.086 0.000 1.007 63 T HN -0.535 7.624 8.240 -0.057 0.047 0.532 64 c N 0.000 118.636 118.600 0.060 0.000 2.653 64 c HA 0.000 4.614 4.570 0.073 0.000 0.325 64 c CA 0.000 56.387 56.329 0.096 0.000 1.963 64 c CB 0.000 42.620 42.510 0.184 0.000 2.134 64 c HN 0.000 8.274 8.230 0.074 0.000 0.568