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 2spz_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 4.106 4.120 -0.024 0.000 0.244 1 V C 0.000 176.156 176.094 0.104 0.000 1.182 1 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 1 V CB 0.000 31.678 31.823 -0.241 0.000 1.184 2 D N 0.880 121.411 120.400 0.218 0.000 2.325 2 D HA -0.005 4.673 4.640 0.063 0.000 0.262 2 D C -0.065 176.254 176.300 0.031 0.000 1.263 2 D CA -0.062 53.995 54.000 0.096 0.000 1.020 2 D CB 0.121 40.959 40.800 0.064 0.000 1.117 2 D HN -0.236 8.423 8.370 0.482 0.000 0.545 3 N N -3.555 115.133 118.700 -0.020 0.000 2.573 3 N HA -0.287 4.447 4.740 -0.010 0.000 0.187 3 N C -0.143 175.328 175.510 -0.064 0.000 1.107 3 N CA 1.576 54.606 53.050 -0.032 0.000 0.918 3 N CB -0.162 38.305 38.487 -0.035 0.000 0.966 3 N HN 0.110 8.473 8.380 -0.028 0.000 0.448 4 K N 0.294 120.615 120.400 -0.132 0.000 2.225 4 K HA 0.020 4.258 4.320 -0.136 0.000 0.204 4 K C 0.483 177.000 176.600 -0.137 0.000 1.047 4 K CA 1.133 57.300 56.287 -0.200 0.000 0.970 4 K CB 1.533 33.803 32.500 -0.382 0.000 0.939 4 K HN -0.534 7.808 8.250 -0.154 -0.184 0.472 5 F N 0.218 120.109 119.950 -0.098 0.000 2.650 5 F HA -0.016 4.649 4.527 -0.128 -0.215 0.338 5 F C -0.127 175.617 175.800 -0.094 0.000 1.311 5 F CA 1.305 59.222 58.000 -0.139 0.000 1.106 5 F CB -2.288 36.556 39.000 -0.260 0.000 1.500 5 F HN -0.021 8.545 8.300 -0.205 -0.388 0.670 6 N N 0.959 119.722 118.700 0.105 0.000 2.929 6 N HA -0.040 4.745 4.740 0.075 0.000 0.301 6 N C 0.306 175.865 175.510 0.082 0.000 1.344 6 N CA -1.006 52.089 53.050 0.074 0.000 0.726 6 N CB 1.717 40.229 38.487 0.041 0.000 1.192 6 N HN -0.210 8.418 8.380 0.088 -0.195 0.444 7 K N 1.166 121.606 120.400 0.066 0.000 2.326 7 K HA -0.417 3.944 4.320 0.067 0.000 0.228 7 K C 1.990 178.638 176.600 0.082 0.000 0.788 7 K CA 3.730 60.057 56.287 0.067 0.000 0.984 7 K CB -0.554 31.975 32.500 0.047 0.000 0.514 7 K HN 0.378 8.659 8.250 0.051 0.000 0.842 8 E N -0.771 119.471 120.200 0.070 0.000 2.070 8 E HA -0.434 3.960 4.350 0.072 0.000 0.197 8 E C 2.221 178.880 176.600 0.098 0.000 1.004 8 E CA 2.857 59.302 56.400 0.075 0.000 0.805 8 E CB -1.725 28.011 29.700 0.059 0.000 0.744 8 E HN 0.357 8.751 8.360 0.058 0.000 0.451 9 Q N 0.684 120.548 119.800 0.105 0.000 2.029 9 Q HA -0.475 3.959 4.340 0.156 0.000 0.209 9 Q C 2.769 178.856 176.000 0.146 0.000 0.999 9 Q CA 3.618 59.507 55.803 0.143 0.000 0.857 9 Q CB -0.354 28.467 28.738 0.138 0.000 0.926 9 Q HN 0.253 8.577 8.270 0.089 0.000 0.415 10 Q N -1.750 118.115 119.800 0.108 0.000 2.049 10 Q HA -0.285 4.003 4.340 -0.088 0.000 0.198 10 Q C 2.492 178.601 176.000 0.182 0.000 0.971 10 Q CA 2.949 58.780 55.803 0.046 0.000 0.833 10 Q CB -0.400 28.380 28.738 0.070 0.000 0.896 10 Q HN -0.156 8.076 8.270 0.112 0.105 0.434 11 N N 0.533 119.369 118.700 0.227 0.000 2.061 11 N HA -0.403 4.556 4.740 0.365 0.000 0.193 11 N C 2.025 177.654 175.510 0.198 0.000 1.030 11 N CA 3.602 56.799 53.050 0.245 0.000 0.856 11 N CB -0.062 38.507 38.487 0.137 0.000 1.023 11 N HN -0.287 8.197 8.380 0.174 0.000 0.424 12 A N -0.049 122.854 122.820 0.139 0.000 1.902 12 A HA -0.305 4.052 4.320 0.062 0.000 0.217 12 A C 1.458 179.100 177.584 0.096 0.000 1.181 12 A CA 3.119 55.213 52.037 0.096 0.000 0.623 12 A CB -0.574 18.481 19.000 0.092 0.000 0.818 12 A HN 0.391 8.621 8.150 0.133 0.000 0.443 13 F N 0.198 120.103 119.950 -0.075 0.000 2.065 13 F HA -0.485 3.973 4.527 -0.116 0.000 0.298 13 F C 1.424 177.124 175.800 -0.167 0.000 1.112 13 F CA 4.101 61.987 58.000 -0.190 0.000 1.212 13 F CB 0.071 38.828 39.000 -0.405 0.000 0.975 13 F HN -0.223 8.131 8.300 0.223 0.080 0.476 14 Y N -2.619 117.719 120.300 0.062 0.000 2.070 14 Y HA -0.514 3.981 4.550 -0.092 0.000 0.280 14 Y C 2.386 178.254 175.900 -0.053 0.000 1.148 14 Y CA 3.248 61.331 58.100 -0.029 0.000 1.125 14 Y CB -0.679 37.796 38.460 0.025 0.000 0.975 14 Y HN 0.291 8.586 8.280 0.025 0.000 0.492 15 E N -0.121 120.167 120.200 0.146 0.000 2.130 15 E HA -0.369 4.067 4.350 0.144 0.000 0.196 15 E C 2.704 179.361 176.600 0.095 0.000 0.998 15 E CA 2.729 59.204 56.400 0.125 0.000 0.806 15 E CB -0.411 29.334 29.700 0.074 0.000 0.738 15 E HN -0.197 8.272 8.360 0.181 0.000 0.459 16 I N -0.037 120.512 120.570 -0.036 0.000 2.090 16 I HA -0.577 3.521 4.170 -0.120 0.000 0.236 16 I C 1.829 177.871 176.117 -0.126 0.000 1.064 16 I CA 4.413 65.642 61.300 -0.118 0.000 1.324 16 I CB 0.144 38.047 38.000 -0.162 0.000 1.044 16 I HN 0.156 8.149 8.210 -0.040 0.193 0.399 17 L N -2.813 118.284 121.223 -0.210 0.000 2.081 17 L HA -0.537 3.695 4.340 -0.180 0.000 0.212 17 L C 2.713 179.562 176.870 -0.034 0.000 1.080 17 L CA 3.086 57.827 54.840 -0.165 0.000 0.754 17 L CB -0.728 41.190 42.059 -0.234 0.000 0.893 17 L HN 0.009 8.039 8.230 -0.334 0.000 0.433 18 H N 0.501 119.528 119.070 -0.072 0.000 2.518 18 H HA -0.206 4.332 4.556 -0.030 0.000 0.289 18 H C -0.016 175.286 175.328 -0.044 0.000 1.051 18 H CA 1.866 57.890 56.048 -0.040 0.000 1.280 18 H CB 0.410 30.162 29.762 -0.018 0.000 1.380 18 H HN -0.101 8.225 8.280 0.116 0.023 0.566 19 L N 2.669 123.769 121.223 -0.205 0.000 2.615 19 L HA 0.067 4.201 4.340 -0.343 0.000 0.271 19 L C -0.746 176.011 176.870 -0.188 0.000 1.183 19 L CA -1.193 53.505 54.840 -0.236 0.000 0.933 19 L CB -0.504 41.476 42.059 -0.131 0.000 1.199 19 L HN -0.369 7.643 8.230 -0.092 0.162 0.487 20 P HA 0.047 4.402 4.420 -0.108 0.000 0.240 20 P C -0.613 176.638 177.300 -0.081 0.000 1.190 20 P CA 0.590 63.612 63.100 -0.129 0.000 0.781 20 P CB 0.678 32.297 31.700 -0.135 0.000 0.931 21 N N -2.428 116.227 118.700 -0.075 0.000 2.588 21 N HA 0.115 4.833 4.740 -0.038 0.000 0.298 21 N C -2.080 173.411 175.510 -0.031 0.000 1.718 21 N CA -0.417 52.605 53.050 -0.046 0.000 0.888 21 N CB 1.328 39.791 38.487 -0.041 0.000 1.389 21 N HN 0.118 8.728 8.380 -0.093 -0.286 0.491 22 L N -0.294 120.910 121.223 -0.031 0.000 2.516 22 L HA 0.446 4.930 4.340 0.008 -0.139 0.267 22 L C -2.291 174.576 176.870 -0.004 0.000 0.957 22 L CA 0.672 55.508 54.840 -0.005 0.000 0.860 22 L CB 2.043 44.102 42.059 0.001 0.000 1.265 22 L HN -0.925 7.278 8.230 -0.045 0.000 0.403 23 N N 2.148 120.853 118.700 0.009 0.000 1.893 23 N HA 0.043 4.783 4.740 -0.000 0.000 0.232 23 N C -0.280 175.237 175.510 0.011 0.000 1.392 23 N CA 0.618 53.670 53.050 0.003 0.000 0.801 23 N CB 1.062 39.543 38.487 -0.011 0.000 1.084 23 N HN 0.336 8.727 8.380 0.017 0.000 0.479 24 E N 1.260 121.469 120.200 0.015 0.000 4.191 24 E HA -0.045 4.308 4.350 0.005 0.000 0.576 24 E C 0.879 177.486 176.600 0.011 0.000 0.354 24 E CA 1.127 57.533 56.400 0.010 0.000 3.711 24 E CB -0.661 29.044 29.700 0.008 0.000 2.371 24 E HN -0.153 8.218 8.360 0.018 0.000 0.331 25 E N -1.271 118.929 120.200 -0.000 0.000 2.153 25 E HA -0.246 4.089 4.350 -0.025 0.000 0.194 25 E C 2.680 179.250 176.600 -0.050 0.000 0.988 25 E CA 3.101 59.487 56.400 -0.023 0.000 0.811 25 E CB -0.702 28.981 29.700 -0.027 0.000 0.746 25 E HN 0.322 8.683 8.360 0.002 0.000 0.466 26 Q N -0.131 119.666 119.800 -0.005 0.000 2.016 26 Q HA -0.310 3.915 4.340 -0.191 0.000 0.200 26 Q C 2.361 178.438 176.000 0.128 0.000 0.978 26 Q CA 2.986 58.799 55.803 0.017 0.000 0.833 26 Q CB -0.164 28.695 28.738 0.202 0.000 0.895 26 Q HN -0.158 8.336 8.270 0.024 -0.209 0.427 27 R N -0.309 120.289 120.500 0.163 0.000 2.096 27 R HA -0.415 4.070 4.340 0.242 0.000 0.240 27 R C 2.207 178.566 176.300 0.099 0.000 1.139 27 R CA 3.241 59.434 56.100 0.155 0.000 0.952 27 R CB -0.520 29.815 30.300 0.058 0.000 0.854 27 R HN -0.339 8.271 8.270 0.114 -0.272 0.436 28 N N -0.800 117.917 118.700 0.029 0.000 2.043 28 N HA -0.359 4.399 4.740 0.030 0.000 0.193 28 N C 2.003 177.496 175.510 -0.028 0.000 1.037 28 N CA 3.381 56.435 53.050 0.007 0.000 0.851 28 N CB -0.273 38.206 38.487 -0.013 0.000 1.027 28 N HN -0.095 8.299 8.380 0.023 0.000 0.422 29 A N 0.429 123.162 122.820 -0.145 0.000 1.883 29 A HA -0.289 3.928 4.320 -0.172 0.000 0.217 29 A C 2.276 179.696 177.584 -0.272 0.000 1.186 29 A CA 3.133 55.002 52.037 -0.280 0.000 0.624 29 A CB -0.683 18.017 19.000 -0.500 0.000 0.822 29 A HN 0.115 8.064 8.150 -0.151 0.110 0.444 30 F N -2.128 117.842 119.950 0.033 0.000 2.102 30 F HA -0.338 4.220 4.527 0.052 0.000 0.298 30 F C 2.115 177.966 175.800 0.085 0.000 1.105 30 F CA 3.454 61.481 58.000 0.046 0.000 1.239 30 F CB -0.614 38.399 39.000 0.021 0.000 0.991 30 F HN 0.079 8.159 8.300 -0.367 0.000 0.474 31 I N -0.761 119.949 120.570 0.234 0.000 2.151 31 I HA -0.716 3.658 4.170 0.339 0.000 0.243 31 I C 1.822 178.080 176.117 0.235 0.000 1.080 31 I CA 4.350 65.801 61.300 0.251 0.000 1.339 31 I CB -0.409 37.703 38.000 0.187 0.000 1.039 31 I HN 0.370 8.697 8.210 0.196 0.000 0.409 32 Q N -0.302 119.580 119.800 0.137 0.000 2.030 32 Q HA -0.404 4.001 4.340 0.109 0.000 0.204 32 Q C 2.295 178.357 176.000 0.102 0.000 0.986 32 Q CA 2.940 58.800 55.803 0.096 0.000 0.843 32 Q CB -0.858 27.897 28.738 0.029 0.000 0.904 32 Q HN 0.093 8.417 8.270 0.090 0.000 0.420 33 S N 0.297 116.057 115.700 0.099 0.000 2.368 33 S HA -0.263 4.248 4.470 0.069 0.000 0.225 33 S C 2.351 177.045 174.600 0.158 0.000 1.030 33 S CA 3.528 61.794 58.200 0.110 0.000 0.999 33 S CB -0.157 63.121 63.200 0.129 0.000 0.844 33 S HN -0.034 8.321 8.310 0.075 0.000 0.459 34 L N 0.841 122.209 121.223 0.243 0.000 2.079 34 L HA -0.251 4.238 4.340 0.247 0.000 0.210 34 L C 1.682 178.741 176.870 0.315 0.000 1.081 34 L CA 2.995 58.019 54.840 0.307 0.000 0.752 34 L CB -0.932 41.384 42.059 0.428 0.000 0.896 34 L HN 0.359 8.750 8.230 0.268 0.000 0.433 35 K N -2.350 118.232 120.400 0.303 0.000 2.057 35 K HA -0.275 3.999 4.320 -0.075 0.000 0.206 35 K C 1.624 178.171 176.600 -0.089 0.000 1.050 35 K CA 2.406 58.756 56.287 0.106 0.000 0.935 35 K CB 0.227 32.850 32.500 0.206 0.000 0.715 35 K HN -0.350 7.991 8.250 0.304 0.091 0.439 36 D N -2.244 118.149 120.400 -0.012 0.000 2.201 36 D HA 0.054 4.650 4.640 -0.075 0.000 0.209 36 D C -0.035 176.244 176.300 -0.035 0.000 0.961 36 D CA 1.720 55.697 54.000 -0.038 0.000 0.861 36 D CB 0.773 41.567 40.800 -0.010 0.000 0.997 36 D HN -0.410 7.987 8.370 0.045 0.000 0.486 37 D N -0.561 119.841 120.400 0.004 0.000 2.198 37 D HA 0.362 5.001 4.640 -0.002 0.000 0.245 37 D C -0.777 175.532 176.300 0.015 0.000 1.079 37 D CA -3.073 50.935 54.000 0.013 0.000 0.854 37 D CB 2.503 43.325 40.800 0.038 0.000 1.148 37 D HN -0.286 7.996 8.370 0.034 0.108 0.456 38 P HA 0.001 4.420 4.420 -0.001 0.000 0.203 38 P C -0.283 177.035 177.300 0.031 0.000 1.211 38 P CA 1.305 64.408 63.100 0.006 0.000 0.913 38 P CB 0.874 32.569 31.700 -0.008 0.000 0.745 39 S N -4.311 111.406 115.700 0.028 0.000 2.511 39 S HA 0.079 4.574 4.470 0.043 0.000 0.214 39 S C 1.953 176.577 174.600 0.041 0.000 0.997 39 S CA 1.409 59.630 58.200 0.035 0.000 0.908 39 S CB 0.310 63.526 63.200 0.027 0.000 0.803 39 S HN 0.273 8.595 8.310 0.019 0.000 0.504 40 Q N 3.676 123.501 119.800 0.042 0.000 2.119 40 Q HA -0.223 4.141 4.340 0.040 0.000 0.201 40 Q C 2.155 178.194 176.000 0.064 0.000 0.972 40 Q CA 2.873 58.704 55.803 0.047 0.000 0.847 40 Q CB -0.160 28.604 28.738 0.043 0.000 0.903 40 Q HN -0.418 8.008 8.270 0.038 -0.133 0.433 41 S N 0.241 115.989 115.700 0.081 0.000 2.423 41 S HA -0.401 4.153 4.470 0.140 0.000 0.238 41 S C 0.966 175.620 174.600 0.089 0.000 1.028 41 S CA 3.803 62.071 58.200 0.113 0.000 1.000 41 S CB -0.410 62.872 63.200 0.137 0.000 0.797 41 S HN 0.241 8.905 8.310 0.073 -0.311 0.487 42 A N 0.962 123.821 122.820 0.064 0.000 1.933 42 A HA -0.357 3.987 4.320 0.039 0.000 0.218 42 A C 1.443 179.042 177.584 0.025 0.000 1.175 42 A CA 3.029 55.091 52.037 0.042 0.000 0.628 42 A CB -0.743 18.281 19.000 0.040 0.000 0.814 42 A HN -0.633 7.521 8.150 0.063 0.034 0.444 43 N N -1.470 117.252 118.700 0.036 0.000 2.142 43 N HA -0.243 4.508 4.740 0.019 0.000 0.186 43 N C 2.217 177.747 175.510 0.034 0.000 1.023 43 N CA 3.055 56.123 53.050 0.031 0.000 0.852 43 N CB 0.119 38.630 38.487 0.039 0.000 0.998 43 N HN -0.360 8.031 8.380 0.045 0.016 0.424 44 L N -1.897 119.369 121.223 0.071 0.000 2.275 44 L HA -0.231 4.204 4.340 0.158 0.000 0.215 44 L C 1.931 178.766 176.870 -0.059 0.000 1.119 44 L CA 2.448 57.369 54.840 0.135 0.000 0.790 44 L CB -0.811 41.408 42.059 0.266 0.000 0.919 44 L HN -0.787 7.415 8.230 0.079 0.075 0.443 45 L N 0.967 122.130 121.223 -0.101 0.000 2.044 45 L HA -0.284 3.811 4.340 -0.408 0.000 0.205 45 L C 0.796 177.531 176.870 -0.225 0.000 1.075 45 L CA 2.851 57.560 54.840 -0.219 0.000 0.747 45 L CB -0.812 41.198 42.059 -0.082 0.000 0.903 45 L HN 0.082 8.118 8.230 -0.012 0.187 0.435 46 A N -1.356 121.400 122.820 -0.106 0.000 1.940 46 A HA -0.400 3.875 4.320 -0.074 0.000 0.219 46 A C 2.043 179.569 177.584 -0.096 0.000 1.176 46 A CA 3.323 55.315 52.037 -0.076 0.000 0.631 46 A CB -0.937 18.046 19.000 -0.028 0.000 0.814 46 A HN 0.099 8.150 8.150 -0.062 0.062 0.446 47 E N -1.668 118.477 120.200 -0.091 0.000 2.051 47 E HA -0.347 4.002 4.350 -0.002 0.000 0.192 47 E C 2.401 178.911 176.600 -0.150 0.000 0.991 47 E CA 2.716 59.094 56.400 -0.036 0.000 0.799 47 E CB -0.339 29.434 29.700 0.123 0.000 0.748 47 E HN -0.235 8.045 8.360 -0.069 0.039 0.449 48 A N -0.270 122.167 122.820 -0.639 0.000 1.917 48 A HA -0.340 3.689 4.320 -0.486 0.000 0.219 48 A C 2.230 179.627 177.584 -0.312 0.000 1.182 48 A CA 3.328 54.842 52.037 -0.872 0.000 0.633 48 A CB -0.725 17.244 19.000 -1.718 0.000 0.819 48 A HN 0.355 7.904 8.150 -0.818 0.111 0.448 49 K N -1.965 118.282 120.400 -0.256 0.000 2.057 49 K HA -0.276 3.971 4.320 -0.123 0.000 0.207 49 K C 2.270 178.825 176.600 -0.075 0.000 1.049 49 K CA 2.497 58.706 56.287 -0.130 0.000 0.931 49 K CB -0.598 31.845 32.500 -0.096 0.000 0.714 49 K HN 0.031 8.094 8.250 -0.312 0.000 0.440 50 K N -1.199 119.166 120.400 -0.059 0.000 2.211 50 K HA -0.175 4.133 4.320 -0.021 0.000 0.203 50 K C 2.822 179.420 176.600 -0.003 0.000 1.050 50 K CA 1.623 57.897 56.287 -0.022 0.000 0.945 50 K CB -0.690 31.806 32.500 -0.007 0.000 0.732 50 K HN -0.328 7.800 8.250 -0.079 0.074 0.451 51 L N -0.510 120.718 121.223 0.009 0.000 2.027 51 L HA -0.411 3.957 4.340 0.047 0.000 0.206 51 L C 1.479 178.362 176.870 0.020 0.000 1.074 51 L CA 3.683 58.551 54.840 0.046 0.000 0.745 51 L CB -0.518 41.615 42.059 0.124 0.000 0.898 51 L HN 0.475 8.592 8.230 -0.013 0.105 0.433 52 N N -0.399 118.297 118.700 -0.006 0.000 2.037 52 N HA -0.449 4.284 4.740 -0.012 0.000 0.196 52 N C 1.762 177.260 175.510 -0.020 0.000 1.034 52 N CA 3.572 56.609 53.050 -0.022 0.000 0.861 52 N CB -0.010 38.443 38.487 -0.057 0.000 1.039 52 N HN 0.052 8.419 8.380 -0.023 0.000 0.427 53 D N -1.199 119.188 120.400 -0.022 0.000 2.117 53 D HA -0.245 4.451 4.640 -0.020 -0.069 0.197 53 D C 0.781 177.078 176.300 -0.006 0.000 0.987 53 D CA 2.590 56.580 54.000 -0.016 0.000 0.829 53 D CB -0.398 40.393 40.800 -0.016 0.000 0.961 53 D HN -0.133 8.225 8.370 -0.028 -0.004 0.460 54 A N -1.505 121.316 122.820 0.002 0.000 1.908 54 A HA -0.256 4.068 4.320 0.006 0.000 0.218 54 A C 1.675 179.263 177.584 0.006 0.000 1.181 54 A CA 2.492 54.533 52.037 0.008 0.000 0.627 54 A CB 0.143 19.154 19.000 0.018 0.000 0.818 54 A HN -0.058 7.886 8.150 0.003 0.208 0.445 55 Q N -2.550 117.253 119.800 0.006 0.000 2.020 55 Q HA -0.152 4.191 4.340 0.004 0.000 0.198 55 Q C 0.800 176.798 176.000 -0.003 0.000 0.974 55 Q CA 1.740 57.545 55.803 0.003 0.000 0.829 55 Q CB 0.328 29.069 28.738 0.004 0.000 0.894 55 Q HN -0.099 8.175 8.270 0.008 0.000 0.433 56 A N 1.612 124.427 122.820 -0.008 0.000 3.802 56 A HA 0.352 4.666 4.320 -0.010 0.000 0.184 56 A C -1.945 175.632 177.584 -0.011 0.000 1.893 56 A CA -0.342 51.688 52.037 -0.012 0.000 1.357 56 A CB -0.638 18.350 19.000 -0.019 0.000 1.178 56 A HN 0.066 8.210 8.150 -0.009 0.000 0.371 57 P HA 0.165 4.580 4.420 -0.008 0.000 0.283 57 P C -1.424 175.870 177.300 -0.009 0.000 1.412 57 P CA -0.510 62.583 63.100 -0.011 0.000 0.912 57 P CB -0.626 31.066 31.700 -0.013 0.000 1.132 58 K N 0.000 120.397 120.400 -0.006 0.000 2.780 58 K HA 0.000 4.277 4.320 -0.004 0.041 0.191 58 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 58 K CB 0.000 32.500 32.500 0.000 0.000 1.064 58 K HN 0.000 8.247 8.250 -0.004 0.000 0.543