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 2kzi_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDNKFNKEMR NAYWEIALLP NLNNQQKRAF IRSLYDDPSQ 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 4.027 4.120 -0.154 0.000 0.244 1 V C 0.000 176.050 176.094 -0.074 0.000 1.182 1 V CA 0.000 62.204 62.300 -0.160 0.000 1.235 1 V CB 0.000 31.604 31.823 -0.365 0.000 1.184 2 D N 3.066 123.446 120.400 -0.034 0.000 2.423 2 D HA -0.037 4.615 4.640 0.019 0.000 0.238 2 D C 1.128 177.479 176.300 0.085 0.000 1.142 2 D CA 0.079 54.102 54.000 0.038 0.000 0.884 2 D CB 2.096 42.937 40.800 0.068 0.000 1.199 2 D HN -0.064 8.268 8.370 -0.065 0.000 0.438 3 N N 5.070 123.807 118.700 0.062 0.000 2.258 3 N HA -0.387 4.389 4.740 0.060 0.000 0.187 3 N C 1.909 177.472 175.510 0.089 0.000 1.012 3 N CA 2.247 55.335 53.050 0.064 0.000 0.870 3 N CB -0.138 38.371 38.487 0.037 0.000 0.977 3 N HN 0.339 8.744 8.380 0.042 0.000 0.434 4 K N 0.738 121.199 120.400 0.102 0.000 2.127 4 K HA -0.390 3.948 4.320 0.029 0.000 0.208 4 K C 2.046 178.684 176.600 0.063 0.000 1.047 4 K CA 3.301 59.631 56.287 0.072 0.000 0.927 4 K CB -0.200 32.344 32.500 0.073 0.000 0.716 4 K HN 0.087 8.767 8.250 0.098 -0.371 0.450 5 F N -1.999 117.929 119.950 -0.037 0.000 2.069 5 F HA -0.314 4.185 4.527 -0.048 0.000 0.298 5 F C 2.023 177.792 175.800 -0.051 0.000 1.113 5 F CA 4.552 62.526 58.000 -0.044 0.000 1.214 5 F CB -0.431 38.544 39.000 -0.040 0.000 0.978 5 F HN -0.413 8.129 8.300 0.428 0.014 0.474 6 N N -1.696 117.087 118.700 0.138 0.000 2.120 6 N HA -0.394 4.341 4.740 -0.008 0.000 0.188 6 N C 2.053 177.557 175.510 -0.010 0.000 1.024 6 N CA 3.628 56.696 53.050 0.029 0.000 0.852 6 N CB -0.333 38.170 38.487 0.027 0.000 1.003 6 N HN -0.526 7.964 8.380 0.184 0.000 0.424 7 K N -0.727 119.675 120.400 0.004 0.000 2.057 7 K HA -0.315 4.004 4.320 -0.003 0.000 0.207 7 K C 2.562 179.143 176.600 -0.032 0.000 1.049 7 K CA 2.745 59.027 56.287 -0.009 0.000 0.931 7 K CB -0.441 32.058 32.500 -0.002 0.000 0.714 7 K HN -0.103 8.163 8.250 0.027 0.000 0.440 8 E N -0.933 119.230 120.200 -0.063 0.000 2.028 8 E HA -0.280 4.030 4.350 -0.066 0.000 0.190 8 E C 2.743 179.296 176.600 -0.079 0.000 0.984 8 E CA 2.537 58.885 56.400 -0.088 0.000 0.800 8 E CB 0.046 29.652 29.700 -0.156 0.000 0.758 8 E HN -0.285 8.035 8.360 -0.066 0.000 0.448 9 M N -0.796 118.748 119.600 -0.093 0.000 2.279 9 M HA -0.303 4.244 4.480 -0.038 -0.089 0.264 9 M C 2.264 178.516 176.300 -0.079 0.000 1.062 9 M CA 3.607 58.863 55.300 -0.073 0.000 1.099 9 M CB 0.101 32.644 32.600 -0.095 0.000 1.394 9 M HN -0.239 7.986 8.290 -0.108 0.000 0.426 10 R N -0.635 119.821 120.500 -0.074 0.000 2.117 10 R HA -0.333 3.972 4.340 -0.060 0.000 0.243 10 R C 1.347 177.662 176.300 0.025 0.000 1.143 10 R CA 2.924 59.008 56.100 -0.027 0.000 0.968 10 R CB -0.361 29.942 30.300 0.006 0.000 0.863 10 R HN -0.378 7.821 8.270 -0.068 0.030 0.444 11 N N -3.123 115.582 118.700 0.008 0.000 2.244 11 N HA -0.166 4.594 4.740 0.034 0.000 0.183 11 N C -0.621 174.906 175.510 0.028 0.000 1.016 11 N CA 1.679 54.740 53.050 0.019 0.000 0.866 11 N CB 0.898 39.383 38.487 -0.003 0.000 0.980 11 N HN -0.463 7.790 8.380 -0.013 0.119 0.430 12 A N -3.338 119.494 122.820 0.020 0.000 2.442 12 A HA 0.286 4.770 4.320 0.038 -0.142 0.284 12 A C -2.876 174.739 177.584 0.051 0.000 1.058 12 A CA -0.282 51.769 52.037 0.022 0.000 0.738 12 A CB 1.764 20.755 19.000 -0.016 0.000 1.242 12 A HN -0.507 7.509 8.150 0.005 0.137 0.421 13 Y N 3.343 123.561 120.300 -0.138 0.000 2.772 13 Y HA 0.039 4.462 4.550 -0.212 0.000 0.113 13 Y C -0.469 175.316 175.900 -0.191 0.000 0.956 13 Y CA 2.571 60.504 58.100 -0.278 0.000 1.867 13 Y CB 1.450 39.541 38.460 -0.616 0.000 1.210 13 Y HN 0.581 9.262 8.280 0.080 -0.354 0.207 14 W N -0.652 120.760 121.300 0.186 0.000 2.392 14 W HA -0.267 4.370 4.660 -0.039 0.000 0.279 14 W C 1.914 178.425 176.519 -0.014 0.000 1.225 14 W CA 3.844 61.226 57.345 0.062 0.000 1.233 14 W CB -0.325 29.224 29.460 0.148 0.000 1.122 14 W HN 0.298 8.557 8.180 0.131 0.000 0.561 15 E N -1.767 118.552 120.200 0.197 0.000 2.160 15 E HA -0.403 4.012 4.350 0.109 0.000 0.195 15 E C 2.002 178.604 176.600 0.003 0.000 0.991 15 E CA 3.176 59.629 56.400 0.090 0.000 0.810 15 E CB -1.000 28.735 29.700 0.059 0.000 0.742 15 E HN -0.061 8.406 8.360 0.227 0.030 0.466 16 I N -1.797 118.737 120.570 -0.060 0.000 2.226 16 I HA -0.428 3.650 4.170 -0.153 0.000 0.245 16 I C 1.951 178.035 176.117 -0.054 0.000 1.100 16 I CA 3.419 64.650 61.300 -0.116 0.000 1.374 16 I CB -0.128 37.771 38.000 -0.168 0.000 1.057 16 I HN -0.518 7.518 8.210 -0.073 0.130 0.413 17 A N -0.785 122.021 122.820 -0.023 0.000 2.066 17 A HA -0.160 4.169 4.320 0.016 0.000 0.218 17 A C 1.841 179.449 177.584 0.040 0.000 1.157 17 A CA 2.138 54.188 52.037 0.022 0.000 0.670 17 A CB -0.717 18.317 19.000 0.056 0.000 0.804 17 A HN -0.612 7.425 8.150 -0.037 0.091 0.453 18 L N -1.249 120.001 121.223 0.045 0.000 2.081 18 L HA -0.232 4.136 4.340 0.047 0.000 0.212 18 L C -0.265 176.616 176.870 0.019 0.000 1.080 18 L CA 2.401 57.264 54.840 0.039 0.000 0.754 18 L CB 0.253 42.337 42.059 0.040 0.000 0.893 18 L HN -0.507 7.594 8.230 0.050 0.159 0.433 19 L N -0.832 120.395 121.223 0.006 0.000 2.477 19 L HA 0.154 4.496 4.340 0.002 0.000 0.272 19 L C -0.972 175.906 176.870 0.015 0.000 1.157 19 L CA -2.097 52.745 54.840 0.003 0.000 0.889 19 L CB -1.291 40.762 42.059 -0.010 0.000 1.158 19 L HN -0.675 7.540 8.230 -0.003 0.013 0.473 20 P HA 0.270 4.703 4.420 0.020 0.000 0.245 20 P C -0.468 176.843 177.300 0.018 0.000 1.203 20 P CA 0.771 63.882 63.100 0.017 0.000 0.792 20 P CB 0.526 32.234 31.700 0.014 0.000 0.997 21 N N -2.184 116.527 118.700 0.018 0.000 2.280 21 N HA -0.081 4.670 4.740 0.018 0.000 0.192 21 N C -0.509 175.018 175.510 0.029 0.000 1.109 21 N CA -0.573 52.489 53.050 0.020 0.000 0.855 21 N CB -0.795 37.702 38.487 0.016 0.000 0.974 21 N HN -0.054 8.291 8.380 0.016 0.045 0.482 22 L N 0.711 121.956 121.223 0.038 0.000 2.416 22 L HA -0.138 4.240 4.340 0.063 0.000 0.272 22 L C -0.191 176.709 176.870 0.050 0.000 1.161 22 L CA 0.081 54.956 54.840 0.059 0.000 0.845 22 L CB 0.191 42.304 42.059 0.090 0.000 1.119 22 L HN -0.680 7.524 8.230 0.033 0.046 0.464 23 N N 2.627 121.355 118.700 0.046 0.000 2.307 23 N HA -0.186 4.568 4.740 0.024 0.000 0.230 23 N C 0.681 176.208 175.510 0.027 0.000 1.297 23 N CA 0.730 53.797 53.050 0.029 0.000 0.884 23 N CB 0.977 39.475 38.487 0.019 0.000 1.115 23 N HN 0.131 8.543 8.380 0.053 0.000 0.436 24 N N 1.304 120.013 118.700 0.016 0.000 2.036 24 N HA -0.459 4.292 4.740 0.018 0.000 0.195 24 N C 1.507 177.019 175.510 0.005 0.000 1.037 24 N CA 4.724 57.782 53.050 0.013 0.000 0.855 24 N CB 0.002 38.493 38.487 0.007 0.000 1.033 24 N HN 0.378 8.766 8.380 0.013 0.000 0.423 25 Q N -1.416 118.379 119.800 -0.008 0.000 2.119 25 Q HA -0.239 4.085 4.340 -0.028 0.000 0.201 25 Q C 2.026 177.995 176.000 -0.051 0.000 0.972 25 Q CA 3.027 58.813 55.803 -0.029 0.000 0.847 25 Q CB -0.679 28.038 28.738 -0.036 0.000 0.903 25 Q HN 0.468 8.735 8.270 -0.006 0.000 0.433 26 Q N -0.058 119.725 119.800 -0.030 0.000 2.084 26 Q HA -0.296 3.943 4.340 -0.168 0.000 0.202 26 Q C 2.498 178.529 176.000 0.052 0.000 0.978 26 Q CA 3.209 58.990 55.803 -0.036 0.000 0.844 26 Q CB -0.470 28.306 28.738 0.063 0.000 0.898 26 Q HN 0.207 8.376 8.270 -0.007 0.096 0.426 27 K N -0.627 119.829 120.400 0.093 0.000 2.002 27 K HA -0.342 4.107 4.320 0.214 0.000 0.209 27 K C 2.531 179.175 176.600 0.073 0.000 1.048 27 K CA 3.799 60.159 56.287 0.121 0.000 0.930 27 K CB -0.191 32.349 32.500 0.066 0.000 0.714 27 K HN -0.095 8.192 8.250 0.062 0.000 0.438 28 R N -1.711 118.799 120.500 0.018 0.000 2.120 28 R HA -0.317 4.024 4.340 0.001 0.000 0.234 28 R C 2.463 178.746 176.300 -0.029 0.000 1.123 28 R CA 2.899 58.996 56.100 -0.004 0.000 0.975 28 R CB -0.270 30.023 30.300 -0.011 0.000 0.866 28 R HN -0.545 7.734 8.270 0.014 0.000 0.446 29 A N 0.166 122.933 122.820 -0.089 0.000 1.858 29 A HA -0.225 4.017 4.320 -0.130 0.000 0.216 29 A C 2.166 179.637 177.584 -0.189 0.000 1.190 29 A CA 3.022 54.945 52.037 -0.191 0.000 0.617 29 A CB -0.884 17.905 19.000 -0.351 0.000 0.827 29 A HN 0.091 7.987 8.150 -0.086 0.202 0.443 30 F N -1.815 118.117 119.950 -0.030 0.000 2.102 30 F HA -0.359 4.152 4.527 -0.026 0.000 0.298 30 F C 2.177 177.945 175.800 -0.052 0.000 1.105 30 F CA 3.794 61.770 58.000 -0.040 0.000 1.239 30 F CB -0.310 38.657 39.000 -0.055 0.000 0.991 30 F HN -0.586 7.629 8.300 -0.141 0.000 0.474 31 I N -2.166 118.464 120.570 0.100 0.000 2.264 31 I HA -0.613 3.513 4.170 -0.073 0.000 0.248 31 I C 1.878 178.031 176.117 0.060 0.000 1.111 31 I CA 3.825 65.116 61.300 -0.014 0.000 1.382 31 I CB -0.414 37.520 38.000 -0.109 0.000 1.060 31 I HN -0.551 7.726 8.210 0.111 0.000 0.418 32 R N -0.805 119.726 120.500 0.052 0.000 2.075 32 R HA -0.348 4.046 4.340 0.089 0.000 0.232 32 R C 2.241 178.613 176.300 0.120 0.000 1.126 32 R CA 3.417 59.560 56.100 0.073 0.000 0.963 32 R CB -0.124 30.189 30.300 0.022 0.000 0.858 32 R HN -0.175 8.018 8.270 0.026 0.092 0.435 33 S N 0.198 115.946 115.700 0.080 0.000 2.400 33 S HA -0.239 4.277 4.470 0.075 0.000 0.232 33 S C 1.973 176.642 174.600 0.115 0.000 1.025 33 S CA 3.330 61.582 58.200 0.085 0.000 0.993 33 S CB -0.503 62.737 63.200 0.066 0.000 0.808 33 S HN 0.011 8.165 8.310 0.047 0.185 0.478 34 L N 0.515 121.817 121.223 0.132 0.000 2.013 34 L HA -0.276 4.101 4.340 0.061 0.000 0.212 34 L C 1.498 178.458 176.870 0.150 0.000 1.073 34 L CA 3.225 58.135 54.840 0.117 0.000 0.753 34 L CB -1.227 40.921 42.059 0.149 0.000 0.890 34 L HN -0.447 7.739 8.230 0.132 0.123 0.432 35 Y N -2.453 117.928 120.300 0.135 0.000 2.181 35 Y HA -0.385 4.385 4.550 0.367 0.000 0.288 35 Y C 1.834 177.840 175.900 0.177 0.000 1.146 35 Y CA 2.517 60.745 58.100 0.213 0.000 1.164 35 Y CB 0.305 38.858 38.460 0.155 0.000 0.982 35 Y HN -0.734 7.753 8.280 0.346 0.000 0.515 36 D N -1.987 118.539 120.400 0.210 0.000 2.149 36 D HA -0.237 4.483 4.640 0.133 0.000 0.198 36 D C 0.158 176.467 176.300 0.014 0.000 0.990 36 D CA 2.225 56.291 54.000 0.109 0.000 0.839 36 D CB 0.979 41.841 40.800 0.104 0.000 0.948 36 D HN -0.739 7.709 8.370 0.262 0.079 0.460 37 D N -5.514 114.883 120.400 -0.006 0.000 2.312 37 D HA 0.352 4.945 4.640 -0.079 0.000 0.229 37 D C -1.915 174.322 176.300 -0.104 0.000 1.337 37 D CA -1.067 52.900 54.000 -0.056 0.000 0.964 37 D CB 2.067 42.852 40.800 -0.025 0.000 1.456 37 D HN -0.142 8.146 8.370 0.025 0.097 0.547 38 P HA 0.018 4.364 4.420 -0.193 -0.041 0.230 38 P C 0.526 177.702 177.300 -0.206 0.000 1.158 38 P CA 1.412 64.336 63.100 -0.294 0.000 0.769 38 P CB 0.499 31.793 31.700 -0.677 0.000 0.807 39 S N -2.247 113.354 115.700 -0.165 0.000 2.453 39 S HA -0.229 4.169 4.470 -0.119 0.000 0.231 39 S C 1.582 176.140 174.600 -0.070 0.000 1.005 39 S CA 2.287 60.420 58.200 -0.110 0.000 0.949 39 S CB -0.817 62.331 63.200 -0.087 0.000 0.774 39 S HN 0.158 8.308 8.310 -0.167 0.060 0.510 40 Q N 0.167 119.934 119.800 -0.055 0.000 2.360 40 Q HA 0.217 4.544 4.340 -0.021 0.000 0.202 40 Q C 1.211 177.200 176.000 -0.018 0.000 0.915 40 Q CA -0.504 55.285 55.803 -0.023 0.000 0.943 40 Q CB -0.218 28.521 28.738 0.001 0.000 1.064 40 Q HN -0.577 7.507 8.270 -0.065 0.146 0.511 41 S N 1.342 117.018 115.700 -0.040 0.000 2.380 41 S HA -0.475 3.985 4.470 -0.017 0.000 0.229 41 S C 1.125 175.702 174.600 -0.039 0.000 1.043 41 S CA 4.251 62.430 58.200 -0.036 0.000 1.038 41 S CB -0.503 62.664 63.200 -0.056 0.000 0.872 41 S HN -0.284 7.789 8.310 -0.065 0.198 0.456 42 A N 1.258 124.054 122.820 -0.039 0.000 1.933 42 A HA -0.195 4.099 4.320 -0.042 0.000 0.218 42 A C 2.115 179.676 177.584 -0.040 0.000 1.175 42 A CA 2.838 54.852 52.037 -0.039 0.000 0.628 42 A CB -0.780 18.201 19.000 -0.032 0.000 0.814 42 A HN 0.538 8.651 8.150 -0.041 0.012 0.444 43 N N -0.928 117.757 118.700 -0.025 0.000 2.135 43 N HA -0.194 4.535 4.740 -0.019 0.000 0.186 43 N C 2.211 177.710 175.510 -0.018 0.000 1.027 43 N CA 2.217 55.260 53.050 -0.012 0.000 0.849 43 N CB -0.377 38.116 38.487 0.011 0.000 1.002 43 N HN -0.433 7.828 8.380 -0.020 0.107 0.425 44 L N -0.503 120.722 121.223 0.002 0.000 2.042 44 L HA -0.379 4.059 4.340 0.162 0.000 0.210 44 L C 2.091 178.781 176.870 -0.301 0.000 1.076 44 L CA 3.189 58.033 54.840 0.006 0.000 0.749 44 L CB -0.444 41.688 42.059 0.121 0.000 0.893 44 L HN 0.472 8.599 8.230 0.012 0.111 0.432 45 L N -1.034 120.066 121.223 -0.206 0.000 2.017 45 L HA -0.399 3.750 4.340 -0.318 0.000 0.208 45 L C 1.078 177.803 176.870 -0.241 0.000 1.073 45 L CA 2.988 57.685 54.840 -0.238 0.000 0.745 45 L CB -0.619 41.365 42.059 -0.126 0.000 0.894 45 L HN -0.093 8.067 8.230 -0.116 0.000 0.432 46 A N -1.864 120.862 122.820 -0.156 0.000 1.902 46 A HA -0.339 3.919 4.320 -0.104 0.000 0.217 46 A C 2.363 179.863 177.584 -0.140 0.000 1.181 46 A CA 3.222 55.190 52.037 -0.116 0.000 0.623 46 A CB -0.942 18.020 19.000 -0.064 0.000 0.818 46 A HN -0.404 7.674 8.150 -0.120 0.000 0.443 47 E N -1.722 118.380 120.200 -0.163 0.000 2.110 47 E HA -0.341 4.001 4.350 -0.014 0.000 0.193 47 E C 2.331 178.760 176.600 -0.284 0.000 0.988 47 E CA 2.807 59.144 56.400 -0.106 0.000 0.804 47 E CB -0.291 29.466 29.700 0.096 0.000 0.745 47 E HN 0.318 8.390 8.360 -0.155 0.195 0.458 48 A N -0.456 121.903 122.820 -0.769 0.000 1.902 48 A HA -0.249 3.585 4.320 -0.811 0.000 0.217 48 A C 2.215 179.638 177.584 -0.268 0.000 1.181 48 A CA 3.158 54.726 52.037 -0.782 0.000 0.623 48 A CB -0.639 17.836 19.000 -0.875 0.000 0.818 48 A HN 0.323 7.790 8.150 -0.798 0.205 0.443 49 K N -2.073 118.201 120.400 -0.210 0.000 2.147 49 K HA -0.334 3.933 4.320 -0.089 0.000 0.205 49 K C 1.968 178.532 176.600 -0.059 0.000 1.049 49 K CA 3.103 59.327 56.287 -0.106 0.000 0.936 49 K CB -0.408 32.039 32.500 -0.088 0.000 0.722 49 K HN -0.321 7.697 8.250 -0.256 0.078 0.446 50 K N 0.158 120.525 120.400 -0.054 0.000 2.026 50 K HA -0.324 3.990 4.320 -0.010 0.000 0.208 50 K C 1.989 178.598 176.600 0.015 0.000 1.048 50 K CA 3.529 59.811 56.287 -0.009 0.000 0.929 50 K CB -0.265 32.241 32.500 0.010 0.000 0.713 50 K HN -0.444 7.624 8.250 -0.088 0.129 0.439 51 L N -2.278 118.969 121.223 0.040 0.000 2.083 51 L HA -0.401 3.976 4.340 0.063 0.000 0.209 51 L C 1.426 178.318 176.870 0.038 0.000 1.083 51 L CA 3.353 58.233 54.840 0.067 0.000 0.752 51 L CB -0.373 41.773 42.059 0.145 0.000 0.899 51 L HN -0.368 7.883 8.230 0.035 0.000 0.433 52 N N 0.383 119.091 118.700 0.014 0.000 2.069 52 N HA -0.407 4.525 4.740 0.015 -0.184 0.191 52 N C 2.023 177.536 175.510 0.005 0.000 1.031 52 N CA 3.681 56.734 53.050 0.005 0.000 0.852 52 N CB 0.047 38.525 38.487 -0.015 0.000 1.018 52 N HN -0.158 8.135 8.380 -0.003 0.085 0.423 53 D N 0.201 120.600 120.400 -0.001 0.000 2.144 53 D HA -0.254 4.386 4.640 -0.001 0.000 0.199 53 D C 1.742 178.046 176.300 0.007 0.000 0.984 53 D CA 2.940 56.941 54.000 0.001 0.000 0.834 53 D CB 0.054 40.852 40.800 -0.003 0.000 0.955 53 D HN 0.071 8.331 8.370 -0.006 0.106 0.465 54 A N -0.938 121.889 122.820 0.012 0.000 1.855 54 A HA -0.282 4.045 4.320 0.012 0.000 0.215 54 A C 1.831 179.424 177.584 0.015 0.000 1.191 54 A CA 2.722 54.768 52.037 0.015 0.000 0.613 54 A CB 0.112 19.125 19.000 0.022 0.000 0.829 54 A HN -0.362 7.709 8.150 0.014 0.087 0.442 55 Q N -3.163 116.648 119.800 0.018 0.000 2.230 55 Q HA -0.161 4.188 4.340 0.016 0.000 0.202 55 Q C 0.395 176.403 176.000 0.013 0.000 0.963 55 Q CA 0.856 56.669 55.803 0.017 0.000 0.866 55 Q CB 0.689 29.440 28.738 0.023 0.000 0.931 55 Q HN -0.191 8.092 8.270 0.022 0.000 0.452 56 A N 0.977 123.803 122.820 0.011 0.000 2.520 56 A HA -0.089 4.236 4.320 0.008 0.000 0.235 56 A C -1.956 175.632 177.584 0.007 0.000 1.065 56 A CA -1.506 50.535 52.037 0.008 0.000 0.764 56 A CB -0.292 18.711 19.000 0.005 0.000 1.002 56 A HN -0.514 7.613 8.150 0.011 0.029 0.502 57 P HA -0.004 4.419 4.420 0.005 0.000 0.272 57 P C -1.128 176.174 177.300 0.004 0.000 1.230 57 P CA -0.155 62.948 63.100 0.005 0.000 0.788 57 P CB 0.607 32.310 31.700 0.004 0.000 0.949 58 K N 0.000 120.402 120.400 0.004 0.000 2.780 58 K HA 0.000 4.322 4.320 0.003 0.000 0.191 58 K CA 0.000 56.289 56.287 0.003 0.000 0.838 58 K CB 0.000 32.501 32.500 0.002 0.000 1.064 58 K HN 0.000 8.252 8.250 0.004 0.000 0.543