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 1h0t_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDNKFNKEQQ NAFYEILHLP NLNEEQRNAF IQSLKDDPSQ SANLLAEAKK DATA SEQUENCE LNDAQAPK 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 V HA 0.000 4.158 4.120 0.063 0.000 0.244 1 V C 0.000 176.134 176.094 0.067 0.000 1.182 1 V CA 0.000 62.334 62.300 0.056 0.000 1.235 1 V CB 0.000 31.843 31.823 0.034 0.000 1.184 2 D N 4.148 124.603 120.400 0.093 0.000 2.599 2 D HA 0.120 4.783 4.640 0.039 0.000 0.252 2 D C -0.783 175.553 176.300 0.059 0.000 1.232 2 D CA -0.569 53.471 54.000 0.068 0.000 0.819 2 D CB 1.602 42.450 40.800 0.079 0.000 1.401 2 D HN -0.226 8.214 8.370 0.117 0.000 0.429 3 N N -1.996 116.711 118.700 0.012 0.000 2.336 3 N HA -0.001 4.998 4.740 0.024 -0.244 0.189 3 N C 0.641 176.126 175.510 -0.042 0.000 1.113 3 N CA 0.219 53.270 53.050 0.000 0.000 0.858 3 N CB 0.564 39.044 38.487 -0.011 0.000 0.970 3 N HN 0.193 8.571 8.380 -0.003 0.000 0.471 4 K N 2.614 122.944 120.400 -0.117 0.000 1.973 4 K HA -0.278 3.922 4.320 -0.201 0.000 0.210 4 K C 1.168 177.600 176.600 -0.281 0.000 1.045 4 K CA 3.030 59.152 56.287 -0.274 0.000 0.937 4 K CB -0.050 32.158 32.500 -0.488 0.000 0.721 4 K HN -0.633 7.625 8.250 -0.097 -0.066 0.438 5 F N -3.708 116.243 119.950 0.001 0.000 2.250 5 F HA -0.215 4.315 4.527 0.005 0.000 0.301 5 F C 2.660 178.463 175.800 0.005 0.000 1.077 5 F CA 2.790 60.792 58.000 0.003 0.000 1.348 5 F CB -0.716 38.285 39.000 0.002 0.000 1.040 5 F HN -0.565 7.767 8.300 -0.358 -0.247 0.509 6 N N -1.665 117.117 118.700 0.137 0.000 2.043 6 N HA -0.336 4.459 4.740 0.091 0.000 0.193 6 N C 1.724 177.269 175.510 0.058 0.000 1.037 6 N CA 3.873 56.972 53.050 0.083 0.000 0.851 6 N CB -0.298 38.219 38.487 0.049 0.000 1.027 6 N HN 0.162 8.580 8.380 0.113 0.030 0.422 7 K N -1.397 119.019 120.400 0.027 0.000 2.379 7 K HA 0.056 4.560 4.320 0.039 -0.161 0.194 7 K C 1.165 177.782 176.600 0.029 0.000 1.031 7 K CA 0.924 57.224 56.287 0.022 0.000 1.037 7 K CB -0.225 32.269 32.500 -0.010 0.000 0.824 7 K HN -0.621 7.632 8.250 0.005 0.000 0.516 8 E N 0.818 121.029 120.200 0.019 0.000 2.106 8 E HA -0.312 4.039 4.350 0.001 0.000 0.192 8 E C 2.366 179.023 176.600 0.096 0.000 0.984 8 E CA 3.336 59.751 56.400 0.026 0.000 0.806 8 E CB -0.516 29.174 29.700 -0.018 0.000 0.750 8 E HN -0.010 8.255 8.360 0.009 0.100 0.458 9 Q N -1.711 118.165 119.800 0.127 0.000 2.124 9 Q HA -0.364 4.060 4.340 0.140 0.000 0.202 9 Q C 2.587 178.697 176.000 0.183 0.000 0.977 9 Q CA 3.443 59.328 55.803 0.137 0.000 0.850 9 Q CB -0.353 28.446 28.738 0.102 0.000 0.901 9 Q HN -0.454 7.895 8.270 0.131 0.000 0.429 10 Q N 0.042 119.938 119.800 0.160 0.000 2.046 10 Q HA -0.341 4.197 4.340 0.329 0.000 0.200 10 Q C 2.400 178.547 176.000 0.244 0.000 0.975 10 Q CA 3.527 59.466 55.803 0.226 0.000 0.836 10 Q CB -0.276 28.533 28.738 0.118 0.000 0.896 10 Q HN -0.231 8.000 8.270 0.114 0.108 0.428 11 N N -0.198 118.581 118.700 0.132 0.000 2.142 11 N HA -0.283 4.501 4.740 0.073 0.000 0.186 11 N C 1.942 177.547 175.510 0.158 0.000 1.023 11 N CA 3.252 56.363 53.050 0.102 0.000 0.852 11 N CB 0.039 38.542 38.487 0.027 0.000 0.998 11 N HN 0.445 8.762 8.380 0.092 0.118 0.424 12 A N -0.342 122.560 122.820 0.137 0.000 1.902 12 A HA -0.328 4.024 4.320 0.055 0.000 0.217 12 A C 1.444 179.137 177.584 0.180 0.000 1.181 12 A CA 3.241 55.343 52.037 0.107 0.000 0.623 12 A CB -0.636 18.411 19.000 0.078 0.000 0.818 12 A HN 0.619 8.724 8.150 0.124 0.120 0.443 13 F N 0.832 120.840 119.950 0.098 0.000 2.046 13 F HA -0.453 4.136 4.527 0.104 0.000 0.297 13 F C 1.105 177.009 175.800 0.174 0.000 1.123 13 F CA 2.817 60.891 58.000 0.123 0.000 1.199 13 F CB -0.304 38.771 39.000 0.126 0.000 0.972 13 F HN 0.067 8.477 8.300 0.376 0.116 0.474 14 Y N 0.560 120.755 120.300 -0.175 0.000 2.081 14 Y HA -0.594 3.740 4.550 -0.362 0.000 0.280 14 Y C 2.047 177.941 175.900 -0.010 0.000 1.163 14 Y CA 4.111 62.093 58.100 -0.196 0.000 1.135 14 Y CB 0.096 38.496 38.460 -0.099 0.000 0.970 14 Y HN 0.280 8.769 8.280 0.349 0.000 0.498 15 E N -1.530 118.744 120.200 0.123 0.000 2.077 15 E HA -0.457 3.916 4.350 0.039 0.000 0.193 15 E C 2.485 179.076 176.600 -0.014 0.000 0.989 15 E CA 3.538 59.967 56.400 0.048 0.000 0.800 15 E CB -0.123 29.621 29.700 0.073 0.000 0.746 15 E HN 0.243 8.631 8.360 0.236 0.114 0.452 16 I N -0.366 120.200 120.570 -0.007 0.000 2.151 16 I HA -0.487 3.717 4.170 0.056 0.000 0.243 16 I C 2.543 178.648 176.117 -0.020 0.000 1.080 16 I CA 4.370 65.694 61.300 0.040 0.000 1.339 16 I CB 0.040 38.121 38.000 0.135 0.000 1.039 16 I HN 0.288 8.395 8.210 0.020 0.115 0.409 17 L N -3.057 118.066 121.223 -0.168 0.000 2.093 17 L HA -0.359 3.860 4.340 -0.202 0.000 0.208 17 L C 1.123 177.757 176.870 -0.393 0.000 1.085 17 L CA 2.562 57.220 54.840 -0.303 0.000 0.755 17 L CB -0.089 41.660 42.059 -0.517 0.000 0.904 17 L HN -0.270 7.828 8.230 -0.220 0.000 0.435 18 H N -4.380 114.456 119.070 -0.389 0.000 2.539 18 H HA -0.050 4.324 4.556 -0.303 0.000 0.267 18 H C 0.347 175.577 175.328 -0.164 0.000 0.982 18 H CA 0.746 56.594 56.048 -0.334 0.000 1.146 18 H CB 0.663 30.111 29.762 -0.524 0.000 1.382 18 H HN -0.117 7.844 8.280 -0.214 0.191 0.577 19 L N 1.932 123.133 121.223 -0.036 0.000 2.462 19 L HA 0.171 4.517 4.340 0.010 0.000 0.272 19 L C -0.344 176.516 176.870 -0.017 0.000 1.166 19 L CA -1.489 53.349 54.840 -0.003 0.000 0.880 19 L CB -0.247 41.825 42.059 0.023 0.000 1.142 19 L HN -0.384 7.758 8.230 -0.054 0.056 0.473 20 P HA -0.063 4.341 4.420 -0.026 0.000 0.225 20 P C -0.435 176.860 177.300 -0.008 0.000 1.148 20 P CA 1.425 64.518 63.100 -0.013 0.000 0.779 20 P CB 0.231 31.929 31.700 -0.003 0.000 0.780 21 N N -3.466 115.237 118.700 0.005 0.000 2.197 21 N HA 0.164 4.904 4.740 0.001 0.000 0.228 21 N C -1.419 174.102 175.510 0.018 0.000 1.212 21 N CA 0.054 53.110 53.050 0.009 0.000 0.883 21 N CB 1.975 40.472 38.487 0.016 0.000 1.107 21 N HN 0.095 8.754 8.380 0.012 -0.272 0.519 22 L N 0.892 122.129 121.223 0.023 0.000 2.312 22 L HA 0.031 4.402 4.340 0.051 0.000 0.281 22 L C -1.032 175.839 176.870 0.003 0.000 1.070 22 L CA 0.245 55.109 54.840 0.040 0.000 0.805 22 L CB 0.612 42.722 42.059 0.086 0.000 1.174 22 L HN -0.856 7.381 8.230 0.011 0.000 0.434 23 N N 3.252 121.946 118.700 -0.010 0.000 2.604 23 N HA 0.100 4.824 4.740 -0.026 0.000 0.297 23 N C -0.025 175.466 175.510 -0.031 0.000 1.266 23 N CA -1.238 51.797 53.050 -0.025 0.000 0.961 23 N CB 0.928 39.397 38.487 -0.029 0.000 1.166 23 N HN -0.060 8.313 8.380 -0.011 0.000 0.601 24 E N -0.619 119.562 120.200 -0.031 0.000 2.110 24 E HA -0.411 3.929 4.350 -0.017 0.000 0.193 24 E C 1.824 178.398 176.600 -0.043 0.000 0.988 24 E CA 3.956 60.340 56.400 -0.027 0.000 0.804 24 E CB -0.080 29.607 29.700 -0.022 0.000 0.745 24 E HN 0.499 8.841 8.360 -0.030 0.000 0.458 25 E N -0.325 119.839 120.200 -0.060 0.000 2.047 25 E HA -0.334 3.971 4.350 -0.076 0.000 0.191 25 E C 2.361 178.862 176.600 -0.165 0.000 0.987 25 E CA 3.139 59.485 56.400 -0.090 0.000 0.799 25 E CB -0.328 29.325 29.700 -0.079 0.000 0.752 25 E HN -0.484 7.915 8.360 -0.052 -0.070 0.449 26 Q N -1.321 118.366 119.800 -0.189 0.000 2.020 26 Q HA -0.219 3.767 4.340 -0.590 0.000 0.198 26 Q C 2.510 178.275 176.000 -0.392 0.000 0.974 26 Q CA 2.620 58.188 55.803 -0.392 0.000 0.829 26 Q CB -0.004 28.612 28.738 -0.203 0.000 0.894 26 Q HN -0.129 8.423 8.270 -0.123 -0.355 0.433 27 R N -0.828 119.638 120.500 -0.056 0.000 2.073 27 R HA -0.469 4.087 4.340 0.360 0.000 0.234 27 R C 1.899 178.276 176.300 0.129 0.000 1.134 27 R CA 4.129 60.311 56.100 0.136 0.000 0.952 27 R CB -0.136 30.206 30.300 0.070 0.000 0.850 27 R HN 0.466 8.710 8.270 -0.044 0.000 0.433 28 N N -0.913 117.811 118.700 0.040 0.000 2.142 28 N HA -0.240 4.571 4.740 0.119 0.000 0.186 28 N C 1.764 177.298 175.510 0.040 0.000 1.023 28 N CA 2.903 55.989 53.050 0.060 0.000 0.852 28 N CB -0.386 38.112 38.487 0.019 0.000 0.998 28 N HN -0.333 7.939 8.380 -0.005 0.105 0.424 29 A N 0.029 122.810 122.820 -0.065 0.000 1.940 29 A HA -0.221 4.285 4.320 -0.038 -0.209 0.219 29 A C 2.212 179.814 177.584 0.030 0.000 1.176 29 A CA 2.704 54.688 52.037 -0.088 0.000 0.631 29 A CB -0.788 18.062 19.000 -0.249 0.000 0.814 29 A HN -0.564 7.511 8.150 -0.124 0.000 0.446 30 F N -1.442 118.542 119.950 0.055 0.000 2.134 30 F HA -0.056 4.507 4.527 0.059 0.000 0.299 30 F C 2.750 178.606 175.800 0.093 0.000 1.097 30 F CA 1.409 59.453 58.000 0.072 0.000 1.264 30 F CB -0.613 38.437 39.000 0.082 0.000 1.001 30 F HN -0.456 7.698 8.300 -0.092 0.091 0.479 31 I N -1.343 119.425 120.570 0.330 0.000 2.454 31 I HA -0.656 3.655 4.170 0.235 0.000 0.254 31 I C 2.104 178.284 176.117 0.106 0.000 1.156 31 I CA 4.307 65.741 61.300 0.223 0.000 1.433 31 I CB -0.672 37.485 38.000 0.261 0.000 1.082 31 I HN 0.020 8.346 8.210 0.325 0.079 0.432 32 Q N 0.197 120.057 119.800 0.100 0.000 2.049 32 Q HA -0.336 4.021 4.340 0.030 0.000 0.198 32 Q C 2.457 178.494 176.000 0.062 0.000 0.971 32 Q CA 3.878 59.713 55.803 0.054 0.000 0.833 32 Q CB 0.085 28.845 28.738 0.037 0.000 0.896 32 Q HN 0.105 8.307 8.270 0.119 0.140 0.434 33 S N 0.203 115.966 115.700 0.105 0.000 2.423 33 S HA -0.224 4.287 4.470 0.068 0.000 0.231 33 S C 2.211 176.864 174.600 0.089 0.000 1.014 33 S CA 3.412 61.673 58.200 0.103 0.000 0.965 33 S CB -0.244 63.056 63.200 0.166 0.000 0.785 33 S HN 0.115 8.508 8.310 0.138 0.000 0.495 34 L N 3.336 124.624 121.223 0.108 0.000 2.102 34 L HA -0.025 4.360 4.340 0.075 0.000 0.202 34 L C 0.900 177.788 176.870 0.029 0.000 1.076 34 L CA 2.443 57.332 54.840 0.081 0.000 0.761 34 L CB 0.060 42.196 42.059 0.130 0.000 0.921 34 L HN 0.380 8.566 8.230 0.146 0.132 0.444 35 K N -1.942 118.457 120.400 -0.001 0.000 2.097 35 K HA -0.263 4.018 4.320 -0.065 0.000 0.205 35 K C 1.844 178.430 176.600 -0.023 0.000 1.050 35 K CA 2.542 58.803 56.287 -0.044 0.000 0.938 35 K CB -0.257 32.199 32.500 -0.075 0.000 0.718 35 K HN -0.174 7.970 8.250 0.017 0.117 0.442 36 D N -3.634 116.762 120.400 -0.006 0.000 2.183 36 D HA 0.036 4.667 4.640 -0.015 0.000 0.205 36 D C -0.011 176.282 176.300 -0.013 0.000 0.962 36 D CA 1.695 55.690 54.000 -0.009 0.000 0.849 36 D CB 0.695 41.495 40.800 -0.000 0.000 0.978 36 D HN -0.564 7.810 8.370 0.007 0.000 0.488 37 D N -0.574 119.823 120.400 -0.005 0.000 2.461 37 D HA 0.350 4.965 4.640 -0.043 0.000 0.240 37 D C -1.282 175.002 176.300 -0.027 0.000 1.094 37 D CA -3.159 50.827 54.000 -0.024 0.000 0.868 37 D CB 2.266 43.059 40.800 -0.012 0.000 1.062 37 D HN -0.551 7.720 8.370 0.011 0.106 0.530 38 P HA 0.007 4.613 4.420 0.033 -0.165 0.218 38 P C 1.089 178.313 177.300 -0.127 0.000 1.152 38 P CA 1.416 64.493 63.100 -0.040 0.000 0.826 38 P CB 0.962 32.629 31.700 -0.055 0.000 0.790 39 S N -1.603 113.872 115.700 -0.374 0.000 2.382 39 S HA -0.300 3.158 4.470 -1.687 0.000 0.228 39 S C 2.210 176.736 174.600 -0.124 0.000 1.027 39 S CA 3.870 61.672 58.200 -0.664 0.000 0.991 39 S CB -0.738 62.137 63.200 -0.541 0.000 0.823 39 S HN -0.097 8.029 8.310 -0.307 0.000 0.469 40 Q N -0.394 119.381 119.800 -0.043 0.000 2.444 40 Q HA 0.013 4.382 4.340 0.048 0.000 0.206 40 Q C 1.064 177.105 176.000 0.070 0.000 0.948 40 Q CA 0.342 56.165 55.803 0.033 0.000 0.946 40 Q CB -0.340 28.409 28.738 0.018 0.000 1.027 40 Q HN -0.485 8.009 8.270 -0.074 -0.268 0.513 41 S N 1.106 116.874 115.700 0.113 0.000 2.359 41 S HA -0.407 4.106 4.470 0.071 0.000 0.224 41 S C 1.259 175.905 174.600 0.076 0.000 1.035 41 S CA 4.222 62.487 58.200 0.108 0.000 1.018 41 S CB -0.304 62.997 63.200 0.168 0.000 0.876 41 S HN -0.371 7.828 8.310 0.125 0.186 0.448 42 A N 1.748 124.637 122.820 0.115 0.000 1.877 42 A HA -0.333 3.999 4.320 0.020 0.000 0.216 42 A C 1.975 179.563 177.584 0.006 0.000 1.186 42 A CA 3.003 55.068 52.037 0.046 0.000 0.620 42 A CB -0.668 18.367 19.000 0.057 0.000 0.822 42 A HN 0.282 8.560 8.150 0.213 0.000 0.443 43 N N -1.170 117.545 118.700 0.026 0.000 2.149 43 N HA -0.334 4.403 4.740 -0.005 0.000 0.188 43 N C 2.169 177.634 175.510 -0.075 0.000 1.019 43 N CA 3.627 56.674 53.050 -0.005 0.000 0.857 43 N CB -0.112 38.389 38.487 0.024 0.000 0.997 43 N HN -0.071 8.352 8.380 0.071 0.000 0.426 44 L N -0.562 120.600 121.223 -0.101 0.000 2.046 44 L HA -0.344 3.973 4.340 -0.333 -0.178 0.208 44 L C 1.879 178.445 176.870 -0.507 0.000 1.077 44 L CA 3.267 57.926 54.840 -0.303 0.000 0.747 44 L CB -0.220 41.745 42.059 -0.157 0.000 0.896 44 L HN 0.408 8.410 8.230 -0.035 0.207 0.432 45 L N -0.152 120.917 121.223 -0.258 0.000 2.056 45 L HA -0.209 3.956 4.340 -0.291 0.000 0.207 45 L C 1.303 178.061 176.870 -0.186 0.000 1.078 45 L CA 2.345 57.054 54.840 -0.218 0.000 0.749 45 L CB -0.937 41.074 42.059 -0.080 0.000 0.901 45 L HN 0.087 8.147 8.230 -0.137 0.087 0.433 46 A N -0.972 121.775 122.820 -0.122 0.000 1.883 46 A HA -0.418 3.873 4.320 -0.049 0.000 0.217 46 A C 1.938 179.475 177.584 -0.077 0.000 1.186 46 A CA 3.443 55.437 52.037 -0.072 0.000 0.624 46 A CB -0.847 18.130 19.000 -0.039 0.000 0.822 46 A HN 0.696 8.615 8.150 -0.101 0.171 0.444 47 E N -1.862 118.268 120.200 -0.117 0.000 2.106 47 E HA -0.331 4.038 4.350 0.032 0.000 0.192 47 E C 2.234 178.824 176.600 -0.017 0.000 0.984 47 E CA 2.539 58.922 56.400 -0.028 0.000 0.806 47 E CB -0.331 29.396 29.700 0.045 0.000 0.750 47 E HN 0.546 8.692 8.360 -0.157 0.120 0.458 48 A N 0.470 123.062 122.820 -0.380 0.000 1.930 48 A HA -0.253 4.346 4.320 0.464 0.000 0.217 48 A C 2.230 179.831 177.584 0.027 0.000 1.175 48 A CA 2.967 54.925 52.037 -0.132 0.000 0.627 48 A CB -0.803 17.892 19.000 -0.508 0.000 0.815 48 A HN 0.548 8.127 8.150 -0.628 0.194 0.443 49 K N -1.793 118.585 120.400 -0.037 0.000 2.097 49 K HA -0.380 3.947 4.320 0.012 0.000 0.205 49 K C 1.982 178.597 176.600 0.025 0.000 1.050 49 K CA 3.758 60.045 56.287 0.001 0.000 0.938 49 K CB -0.153 32.337 32.500 -0.017 0.000 0.718 49 K HN 0.461 8.450 8.250 -0.100 0.200 0.442 50 K N 0.240 120.657 120.400 0.027 0.000 2.097 50 K HA -0.295 4.044 4.320 0.032 0.000 0.206 50 K C 2.159 178.799 176.600 0.067 0.000 1.049 50 K CA 3.307 59.620 56.287 0.043 0.000 0.933 50 K CB -0.195 32.333 32.500 0.046 0.000 0.717 50 K HN 0.174 8.222 8.250 0.007 0.206 0.442 51 L N -1.259 120.030 121.223 0.108 0.000 2.109 51 L HA -0.275 4.121 4.340 0.093 0.000 0.207 51 L C 2.120 179.038 176.870 0.080 0.000 1.086 51 L CA 2.350 57.261 54.840 0.117 0.000 0.760 51 L CB -0.831 41.356 42.059 0.214 0.000 0.910 51 L HN 0.304 8.398 8.230 0.129 0.214 0.437 52 N N -0.266 118.479 118.700 0.075 0.000 2.104 52 N HA -0.351 4.417 4.740 0.048 0.000 0.190 52 N C 2.331 177.861 175.510 0.033 0.000 1.024 52 N CA 3.551 56.630 53.050 0.048 0.000 0.853 52 N CB 0.033 38.543 38.487 0.040 0.000 1.008 52 N HN 0.174 8.413 8.380 0.085 0.192 0.424 53 D N -0.720 119.699 120.400 0.031 0.000 2.162 53 D HA -0.150 4.501 4.640 0.019 0.000 0.205 53 D C 1.911 178.225 176.300 0.023 0.000 0.964 53 D CA 3.028 57.042 54.000 0.023 0.000 0.847 53 D CB -0.025 40.787 40.800 0.020 0.000 0.988 53 D HN -0.450 7.941 8.370 0.036 0.000 0.480 54 A N 0.178 123.015 122.820 0.029 0.000 1.855 54 A HA -0.293 4.040 4.320 0.021 0.000 0.215 54 A C 1.422 179.019 177.584 0.022 0.000 1.191 54 A CA 2.570 54.623 52.037 0.026 0.000 0.613 54 A CB -0.391 18.629 19.000 0.033 0.000 0.829 54 A HN -0.307 7.865 8.150 0.036 0.000 0.442 55 Q N -3.507 116.308 119.800 0.025 0.000 2.224 55 Q HA -0.204 4.143 4.340 0.013 0.000 0.203 55 Q C 0.142 176.150 176.000 0.013 0.000 0.970 55 Q CA 0.772 56.586 55.803 0.018 0.000 0.865 55 Q CB 0.474 29.225 28.738 0.021 0.000 0.922 55 Q HN -0.113 8.063 8.270 0.035 0.114 0.445 56 A N 0.042 122.871 122.820 0.015 0.000 2.547 56 A HA -0.166 4.378 4.320 0.009 -0.218 0.233 56 A C -1.932 175.657 177.584 0.008 0.000 1.067 56 A CA -1.271 50.773 52.037 0.011 0.000 0.763 56 A CB -0.258 18.749 19.000 0.012 0.000 1.007 56 A HN -0.716 7.323 8.150 0.020 0.124 0.506 57 P HA 0.028 4.450 4.420 0.003 0.000 0.271 57 P C -1.763 175.540 177.300 0.004 0.000 1.216 57 P CA -0.014 63.088 63.100 0.004 0.000 0.776 57 P CB 0.846 32.548 31.700 0.002 0.000 0.881 58 K N 0.000 120.402 120.400 0.004 0.000 2.780 58 K HA 0.000 4.323 4.320 0.004 0.000 0.191 58 K CA 0.000 56.289 56.287 0.004 0.000 0.838 58 K CB 0.000 32.503 32.500 0.005 0.000 1.064 58 K HN 0.000 8.252 8.250 0.003 0.000 0.543