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 2b87_1_B DATA FIRST_RESID 1 DATA SEQUENCE VDNKFNKERV IAIGEIMRLP NLNSLQVVAF INSLRDDPSQ 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 4.136 4.120 0.026 0.000 0.244 1 V C 0.000 176.116 176.094 0.037 0.000 1.182 1 V CA 0.000 62.319 62.300 0.031 0.000 1.235 1 V CB 0.000 31.838 31.823 0.026 0.000 1.184 2 D N 1.545 121.972 120.400 0.045 0.000 2.117 2 D HA -0.185 4.474 4.640 0.031 0.000 0.197 2 D C 0.145 176.481 176.300 0.060 0.000 0.987 2 D CA 1.853 55.880 54.000 0.045 0.000 0.829 2 D CB 1.080 41.908 40.800 0.047 0.000 0.961 2 D HN 0.107 8.504 8.370 0.046 0.000 0.460 3 N N -3.461 115.297 118.700 0.096 0.000 3.405 3 N HA -0.075 4.726 4.740 0.102 0.000 0.292 3 N C -0.762 174.847 175.510 0.166 0.000 1.456 3 N CA -0.177 52.957 53.050 0.139 0.000 0.861 3 N CB 0.917 39.512 38.487 0.180 0.000 1.643 3 N HN -0.674 7.754 8.380 0.096 0.010 0.474 4 K N -1.362 119.155 120.400 0.196 0.000 2.442 4 K HA -0.177 4.160 4.320 0.029 0.000 0.198 4 K C 0.838 177.420 176.600 -0.030 0.000 1.042 4 K CA 2.386 58.710 56.287 0.061 0.000 0.958 4 K CB -0.560 31.938 32.500 -0.003 0.000 0.766 4 K HN 0.441 8.839 8.250 0.246 0.000 0.474 5 F N -1.858 118.095 119.950 0.004 0.000 2.802 5 F HA -0.055 4.474 4.527 0.004 0.000 0.300 5 F C 0.802 176.605 175.800 0.006 0.000 1.168 5 F CA 0.435 58.438 58.000 0.005 0.000 1.433 5 F CB -1.005 37.998 39.000 0.006 0.000 1.115 5 F HN -0.498 8.084 8.300 0.587 0.070 0.582 6 N N 0.948 119.726 118.700 0.129 0.000 2.104 6 N HA -0.451 4.400 4.740 0.092 -0.057 0.190 6 N C 1.739 177.272 175.510 0.038 0.000 1.024 6 N CA 3.573 56.669 53.050 0.077 0.000 0.853 6 N CB 0.219 38.738 38.487 0.052 0.000 1.008 6 N HN 0.034 8.312 8.380 0.126 0.177 0.424 7 K N -0.690 119.708 120.400 -0.003 0.000 2.025 7 K HA -0.276 4.036 4.320 -0.014 0.000 0.207 7 K C 2.138 178.717 176.600 -0.035 0.000 1.049 7 K CA 3.122 59.391 56.287 -0.029 0.000 0.933 7 K CB -0.050 32.413 32.500 -0.062 0.000 0.714 7 K HN -0.782 7.454 8.250 -0.015 0.006 0.438 8 E N -1.673 118.482 120.200 -0.075 0.000 2.106 8 E HA -0.290 4.014 4.350 -0.077 0.000 0.192 8 E C 2.498 179.127 176.600 0.048 0.000 0.984 8 E CA 2.260 58.621 56.400 -0.065 0.000 0.806 8 E CB -0.375 29.189 29.700 -0.227 0.000 0.750 8 E HN -0.589 7.634 8.360 -0.121 0.064 0.458 9 R N -0.473 120.087 120.500 0.101 0.000 2.073 9 R HA -0.318 4.101 4.340 0.131 0.000 0.234 9 R C 2.144 178.482 176.300 0.063 0.000 1.134 9 R CA 3.471 59.636 56.100 0.109 0.000 0.952 9 R CB 0.065 30.436 30.300 0.117 0.000 0.850 9 R HN 0.579 8.784 8.270 0.108 0.130 0.433 10 V N -0.770 119.170 119.914 0.043 0.000 2.407 10 V HA -0.339 3.802 4.120 0.035 0.000 0.248 10 V C 1.334 177.441 176.094 0.022 0.000 1.055 10 V CA 3.322 65.639 62.300 0.030 0.000 1.049 10 V CB -0.885 30.950 31.823 0.020 0.000 0.662 10 V HN -0.690 7.524 8.190 0.041 0.000 0.455 11 I N 0.422 121.001 120.570 0.015 0.000 2.226 11 I HA -0.545 3.627 4.170 0.003 0.000 0.245 11 I C 1.717 177.842 176.117 0.012 0.000 1.100 11 I CA 3.839 65.143 61.300 0.007 0.000 1.374 11 I CB -1.408 36.590 38.000 -0.004 0.000 1.057 11 I HN -0.823 7.384 8.210 0.014 0.011 0.413 12 A N 0.417 123.253 122.820 0.026 0.000 1.873 12 A HA -0.291 4.033 4.320 0.007 0.000 0.215 12 A C 1.924 179.524 177.584 0.026 0.000 1.186 12 A CA 3.296 55.347 52.037 0.024 0.000 0.616 12 A CB -0.917 18.111 19.000 0.048 0.000 0.823 12 A HN -0.570 7.508 8.150 0.037 0.094 0.442 13 I N -1.169 119.425 120.570 0.040 0.000 2.163 13 I HA -0.603 3.604 4.170 0.062 0.000 0.243 13 I C 2.124 178.260 176.117 0.032 0.000 1.085 13 I CA 4.350 65.678 61.300 0.046 0.000 1.347 13 I CB -0.359 37.668 38.000 0.045 0.000 1.044 13 I HN 0.400 8.569 8.210 0.043 0.067 0.408 14 G N -1.321 107.492 108.800 0.022 0.000 2.440 14 G HA2 -0.404 3.565 3.960 0.016 0.000 0.218 14 G HA3 -0.404 3.561 3.960 0.009 0.000 0.218 14 G C 1.147 176.051 174.900 0.006 0.000 1.154 14 G CA 2.183 47.291 45.100 0.013 0.000 0.767 14 G HN 0.455 8.644 8.290 0.022 0.115 0.552 15 E N 2.110 122.309 120.200 -0.002 0.000 2.077 15 E HA -0.220 4.120 4.350 -0.017 0.000 0.193 15 E C 2.435 179.019 176.600 -0.026 0.000 0.989 15 E CA 2.315 58.704 56.400 -0.018 0.000 0.800 15 E CB -0.486 29.197 29.700 -0.029 0.000 0.746 15 E HN -0.066 8.081 8.360 0.002 0.215 0.452 16 I N -0.770 119.791 120.570 -0.016 0.000 2.127 16 I HA -0.428 3.701 4.170 -0.068 0.000 0.241 16 I C 2.198 178.329 176.117 0.024 0.000 1.075 16 I CA 3.099 64.396 61.300 -0.005 0.000 1.334 16 I CB -0.977 37.071 38.000 0.078 0.000 1.040 16 I HN 0.459 8.480 8.210 -0.002 0.188 0.405 17 M N -3.846 115.773 119.600 0.031 0.000 2.279 17 M HA -0.331 4.173 4.480 0.040 0.000 0.264 17 M C 1.698 178.008 176.300 0.017 0.000 1.062 17 M CA 1.691 57.009 55.300 0.030 0.000 1.099 17 M CB -1.315 31.302 32.600 0.027 0.000 1.394 17 M HN 0.146 8.455 8.290 0.032 0.000 0.426 18 R N -3.165 117.339 120.500 0.006 0.000 2.090 18 R HA -0.143 4.199 4.340 0.003 0.000 0.228 18 R C 0.836 177.135 176.300 -0.002 0.000 1.110 18 R CA 0.617 56.717 56.100 -0.000 0.000 0.973 18 R CB 0.320 30.616 30.300 -0.008 0.000 0.869 18 R HN -0.398 7.626 8.270 0.003 0.248 0.440 19 L N 0.878 122.097 121.223 -0.007 0.000 2.654 19 L HA 0.036 4.368 4.340 -0.012 0.000 0.271 19 L C -0.844 176.032 176.870 0.009 0.000 1.169 19 L CA -0.940 53.895 54.840 -0.008 0.000 0.947 19 L CB -1.045 41.001 42.059 -0.023 0.000 1.232 19 L HN -0.660 7.475 8.230 -0.011 0.089 0.486 20 P HA 0.078 4.508 4.420 0.016 0.000 0.249 20 P C -0.544 176.767 177.300 0.017 0.000 1.229 20 P CA 0.780 63.888 63.100 0.013 0.000 0.788 20 P CB 0.216 31.921 31.700 0.008 0.000 1.072 21 N N -3.666 115.045 118.700 0.018 0.000 2.405 21 N HA -0.020 4.733 4.740 0.021 0.000 0.175 21 N C -0.628 174.907 175.510 0.041 0.000 1.051 21 N CA 0.343 53.407 53.050 0.023 0.000 0.899 21 N CB 0.283 38.779 38.487 0.016 0.000 1.000 21 N HN 0.108 8.424 8.380 0.012 0.072 0.451 22 L N -0.413 120.843 121.223 0.055 0.000 2.439 22 L HA -0.097 4.314 4.340 0.118 0.000 0.269 22 L C -0.921 175.998 176.870 0.081 0.000 1.179 22 L CA 0.037 54.936 54.840 0.099 0.000 0.828 22 L CB 0.630 42.776 42.059 0.145 0.000 1.106 22 L HN -0.797 7.458 8.230 0.041 0.000 0.467 23 N N 0.236 118.987 118.700 0.085 0.000 2.513 23 N HA -0.047 4.717 4.740 0.040 0.000 0.274 23 N C 1.078 176.619 175.510 0.051 0.000 1.189 23 N CA -0.787 52.294 53.050 0.051 0.000 0.975 23 N CB 1.426 39.933 38.487 0.033 0.000 1.157 23 N HN 0.019 8.465 8.380 0.110 0.000 0.465 24 S N 2.950 118.669 115.700 0.032 0.000 2.368 24 S HA -0.306 4.188 4.470 0.040 0.000 0.225 24 S C 1.774 176.385 174.600 0.017 0.000 1.030 24 S CA 3.774 61.991 58.200 0.029 0.000 0.999 24 S CB -0.185 63.026 63.200 0.018 0.000 0.844 24 S HN 0.316 8.642 8.310 0.025 0.000 0.459 25 L N 0.333 121.555 121.223 -0.001 0.000 2.093 25 L HA -0.355 3.969 4.340 -0.026 0.000 0.208 25 L C 1.796 178.629 176.870 -0.063 0.000 1.085 25 L CA 3.125 57.948 54.840 -0.028 0.000 0.755 25 L CB -0.332 41.709 42.059 -0.031 0.000 0.904 25 L HN 0.463 9.108 8.230 0.003 -0.414 0.435 26 Q N -1.136 118.638 119.800 -0.044 0.000 2.124 26 Q HA -0.343 3.851 4.340 -0.243 0.000 0.202 26 Q C 2.546 178.491 176.000 -0.092 0.000 0.977 26 Q CA 3.374 59.111 55.803 -0.109 0.000 0.850 26 Q CB -0.482 28.289 28.738 0.054 0.000 0.901 26 Q HN -0.379 7.965 8.270 -0.005 -0.077 0.429 27 V N 0.890 120.867 119.914 0.105 0.000 2.343 27 V HA -0.490 3.910 4.120 0.466 0.000 0.247 27 V C 1.596 177.754 176.094 0.106 0.000 1.051 27 V CA 4.668 67.096 62.300 0.212 0.000 1.036 27 V CB -0.117 31.790 31.823 0.140 0.000 0.654 27 V HN 0.491 8.525 8.190 0.080 0.205 0.451 28 V N -0.194 119.730 119.914 0.016 0.000 2.490 28 V HA -0.547 3.584 4.120 0.019 0.000 0.250 28 V C 1.625 177.678 176.094 -0.069 0.000 1.061 28 V CA 4.439 66.732 62.300 -0.011 0.000 1.064 28 V CB -0.885 30.924 31.823 -0.022 0.000 0.670 28 V HN 0.047 8.165 8.190 0.008 0.077 0.461 29 A N 1.086 123.789 122.820 -0.195 0.000 1.883 29 A HA -0.299 3.886 4.320 -0.226 0.000 0.217 29 A C 2.053 179.432 177.584 -0.342 0.000 1.186 29 A CA 3.239 55.066 52.037 -0.348 0.000 0.624 29 A CB -0.828 17.806 19.000 -0.609 0.000 0.822 29 A HN 0.044 7.844 8.150 -0.196 0.231 0.444 30 F N -2.482 117.470 119.950 0.004 0.000 2.163 30 F HA -0.273 4.257 4.527 0.004 0.000 0.297 30 F C 2.022 177.826 175.800 0.007 0.000 1.094 30 F CA 2.819 60.822 58.000 0.006 0.000 1.290 30 F CB -0.310 38.695 39.000 0.007 0.000 1.017 30 F HN -0.558 7.445 8.300 -0.353 0.085 0.483 31 I N -0.270 120.397 120.570 0.162 0.000 2.163 31 I HA -0.736 3.498 4.170 0.107 0.000 0.243 31 I C 1.748 177.898 176.117 0.055 0.000 1.085 31 I CA 4.675 66.032 61.300 0.096 0.000 1.347 31 I CB -0.549 37.492 38.000 0.069 0.000 1.044 31 I HN 0.651 8.846 8.210 0.158 0.110 0.408 32 N N -1.055 117.658 118.700 0.021 0.000 2.205 32 N HA -0.257 4.486 4.740 0.005 0.000 0.186 32 N C 2.609 178.124 175.510 0.008 0.000 1.015 32 N CA 3.399 56.450 53.050 0.001 0.000 0.862 32 N CB -0.486 37.983 38.487 -0.030 0.000 0.986 32 N HN 0.544 8.806 8.380 0.006 0.122 0.429 33 S N 0.233 115.948 115.700 0.025 0.000 2.436 33 S HA -0.118 4.360 4.470 0.014 0.000 0.228 33 S C 1.416 176.043 174.600 0.045 0.000 1.014 33 S CA 3.021 61.242 58.200 0.036 0.000 0.950 33 S CB -0.303 62.938 63.200 0.068 0.000 0.784 33 S HN -0.697 7.488 8.310 0.035 0.146 0.504 34 L N 1.672 122.932 121.223 0.062 0.000 2.046 34 L HA -0.275 4.238 4.340 0.050 -0.144 0.208 34 L C 1.921 178.810 176.870 0.032 0.000 1.077 34 L CA 2.979 57.851 54.840 0.054 0.000 0.747 34 L CB -0.599 41.501 42.059 0.069 0.000 0.896 34 L HN -0.186 7.956 8.230 0.077 0.134 0.432 35 R N -2.707 117.810 120.500 0.028 0.000 2.083 35 R HA -0.326 4.026 4.340 0.019 0.000 0.237 35 R C 2.165 178.468 176.300 0.005 0.000 1.137 35 R CA 2.918 59.028 56.100 0.017 0.000 0.951 35 R CB -0.028 30.279 30.300 0.013 0.000 0.851 35 R HN -0.416 7.875 8.270 0.034 -0.001 0.434 36 D N -2.900 117.501 120.400 0.003 0.000 2.144 36 D HA -0.168 4.467 4.640 -0.008 0.000 0.199 36 D C 0.351 176.642 176.300 -0.015 0.000 0.984 36 D CA 2.243 56.239 54.000 -0.006 0.000 0.834 36 D CB 1.049 41.846 40.800 -0.005 0.000 0.955 36 D HN -0.405 7.886 8.370 0.009 0.085 0.465 37 D N -4.736 115.654 120.400 -0.016 0.000 2.319 37 D HA 0.368 4.973 4.640 -0.058 0.000 0.237 37 D C -1.995 174.272 176.300 -0.055 0.000 1.353 37 D CA -1.664 52.309 54.000 -0.045 0.000 0.992 37 D CB 2.357 43.129 40.800 -0.046 0.000 1.368 37 D HN 0.111 8.261 8.370 -0.002 0.218 0.564 38 P HA 0.108 4.592 4.420 0.022 -0.051 0.221 38 P C 1.156 178.333 177.300 -0.205 0.000 1.150 38 P CA 1.119 64.194 63.100 -0.042 0.000 0.800 38 P CB 0.698 32.404 31.700 0.009 0.000 0.787 39 S N -1.055 114.378 115.700 -0.445 0.000 2.383 39 S HA -0.265 2.939 4.470 -2.110 0.000 0.227 39 S C 0.899 175.218 174.600 -0.469 0.000 1.026 39 S CA 3.367 61.015 58.200 -0.920 0.000 0.981 39 S CB -0.370 62.451 63.200 -0.631 0.000 0.818 39 S HN 0.513 8.609 8.310 -0.304 0.032 0.472 40 Q N -1.123 118.555 119.800 -0.204 0.000 2.212 40 Q HA 0.220 4.527 4.340 -0.055 0.000 0.213 40 Q C 0.407 176.406 176.000 -0.002 0.000 0.874 40 Q CA -0.535 55.225 55.803 -0.072 0.000 0.965 40 Q CB -0.966 27.744 28.738 -0.048 0.000 1.074 40 Q HN 0.000 8.157 8.270 -0.188 0.000 0.473 41 S N 1.519 117.234 115.700 0.024 0.000 2.402 41 S HA -0.366 4.142 4.470 0.065 0.000 0.233 41 S C 0.936 175.578 174.600 0.071 0.000 1.030 41 S CA 3.870 62.114 58.200 0.073 0.000 1.003 41 S CB -0.150 63.123 63.200 0.121 0.000 0.813 41 S HN -0.480 7.627 8.310 -0.010 0.197 0.477 42 A N -1.189 121.680 122.820 0.082 0.000 2.014 42 A HA -0.236 4.107 4.320 0.040 0.000 0.218 42 A C 1.320 178.916 177.584 0.021 0.000 1.163 42 A CA 2.494 54.564 52.037 0.056 0.000 0.652 42 A CB -0.522 18.530 19.000 0.087 0.000 0.808 42 A HN 0.298 8.486 8.150 0.108 0.026 0.449 43 N N -0.333 118.382 118.700 0.025 0.000 2.109 43 N HA -0.197 4.549 4.740 0.010 0.000 0.188 43 N C 1.927 177.449 175.510 0.021 0.000 1.034 43 N CA 3.299 56.360 53.050 0.018 0.000 0.846 43 N CB 0.500 38.998 38.487 0.018 0.000 1.010 43 N HN -0.188 8.023 8.380 0.032 0.188 0.425 44 L N -2.716 118.543 121.223 0.060 0.000 2.217 44 L HA 0.029 4.460 4.340 0.153 0.000 0.211 44 L C 1.892 178.734 176.870 -0.046 0.000 1.107 44 L CA 3.070 57.996 54.840 0.144 0.000 0.783 44 L CB -1.535 40.692 42.059 0.281 0.000 0.919 44 L HN -0.392 7.876 8.230 0.063 0.000 0.442 45 L N 0.493 121.674 121.223 -0.070 0.000 2.083 45 L HA -0.237 3.927 4.340 -0.294 0.000 0.209 45 L C 0.863 177.588 176.870 -0.242 0.000 1.083 45 L CA 2.623 57.353 54.840 -0.183 0.000 0.752 45 L CB -1.214 40.806 42.059 -0.065 0.000 0.899 45 L HN -0.350 7.780 8.230 0.000 0.100 0.433 46 A N -0.817 121.923 122.820 -0.134 0.000 1.902 46 A HA -0.314 3.943 4.320 -0.104 0.000 0.217 46 A C 2.268 179.759 177.584 -0.156 0.000 1.181 46 A CA 3.380 55.352 52.037 -0.109 0.000 0.623 46 A CB -1.178 17.795 19.000 -0.045 0.000 0.818 46 A HN 0.016 7.888 8.150 -0.076 0.233 0.443 47 E N -1.833 118.273 120.200 -0.156 0.000 2.153 47 E HA -0.326 4.005 4.350 -0.032 0.000 0.194 47 E C 2.497 178.836 176.600 -0.436 0.000 0.988 47 E CA 2.527 58.858 56.400 -0.114 0.000 0.811 47 E CB -0.614 29.190 29.700 0.174 0.000 0.746 47 E HN -0.046 8.042 8.360 -0.107 0.207 0.466 48 A N 0.332 122.511 122.820 -1.069 0.000 1.872 48 A HA -0.225 2.911 4.320 -1.974 0.000 0.214 48 A C 2.088 179.369 177.584 -0.504 0.000 1.187 48 A CA 3.232 54.415 52.037 -1.423 0.000 0.614 48 A CB -0.628 17.530 19.000 -1.403 0.000 0.826 48 A HN 0.512 7.881 8.150 -0.885 0.249 0.442 49 K N -2.216 117.982 120.400 -0.337 0.000 2.147 49 K HA -0.345 3.888 4.320 -0.145 0.000 0.205 49 K C 2.749 179.278 176.600 -0.118 0.000 1.049 49 K CA 3.418 59.602 56.287 -0.172 0.000 0.936 49 K CB -0.192 32.231 32.500 -0.127 0.000 0.722 49 K HN 0.394 8.314 8.250 -0.365 0.111 0.446 50 K N -0.335 119.990 120.400 -0.125 0.000 2.062 50 K HA -0.275 4.019 4.320 -0.043 0.000 0.205 50 K C 2.092 178.674 176.600 -0.029 0.000 1.051 50 K CA 3.435 59.686 56.287 -0.060 0.000 0.941 50 K CB -0.157 32.319 32.500 -0.041 0.000 0.719 50 K HN 0.036 7.971 8.250 -0.181 0.207 0.440 51 L N -0.421 120.782 121.223 -0.034 0.000 2.093 51 L HA -0.285 4.099 4.340 0.073 0.000 0.208 51 L C 1.208 178.098 176.870 0.033 0.000 1.085 51 L CA 2.621 57.495 54.840 0.056 0.000 0.755 51 L CB -1.243 40.941 42.059 0.210 0.000 0.904 51 L HN 0.257 8.203 8.230 -0.120 0.212 0.435 52 N N -0.068 118.623 118.700 -0.014 0.000 2.104 52 N HA -0.405 4.345 4.740 0.016 0.000 0.190 52 N C 2.082 177.589 175.510 -0.005 0.000 1.024 52 N CA 4.035 57.080 53.050 -0.008 0.000 0.853 52 N CB -0.065 38.398 38.487 -0.041 0.000 1.008 52 N HN 0.500 8.705 8.380 -0.072 0.132 0.424 53 D N 0.194 120.585 120.400 -0.016 0.000 2.144 53 D HA -0.331 4.304 4.640 -0.009 0.000 0.200 53 D C 1.672 177.973 176.300 0.003 0.000 0.978 53 D CA 3.478 57.472 54.000 -0.009 0.000 0.833 53 D CB 0.048 40.838 40.800 -0.016 0.000 0.961 53 D HN -0.019 8.135 8.370 -0.032 0.197 0.470 54 A N -1.639 121.188 122.820 0.011 0.000 1.933 54 A HA -0.264 4.066 4.320 0.015 0.000 0.218 54 A C 2.044 179.641 177.584 0.021 0.000 1.175 54 A CA 2.681 54.730 52.037 0.020 0.000 0.628 54 A CB -0.269 18.752 19.000 0.034 0.000 0.814 54 A HN -0.020 7.898 8.150 0.010 0.238 0.444 55 Q N -3.830 115.985 119.800 0.024 0.000 2.424 55 Q HA -0.044 4.309 4.340 0.022 0.000 0.204 55 Q C -0.045 175.964 176.000 0.015 0.000 0.933 55 Q CA 0.191 56.008 55.803 0.023 0.000 0.929 55 Q CB 0.764 29.521 28.738 0.032 0.000 1.037 55 Q HN 0.039 8.124 8.270 0.026 0.200 0.511 56 A N 0.928 123.754 122.820 0.010 0.000 2.327 56 A HA 0.134 4.458 4.320 0.006 0.000 0.255 56 A C -2.057 175.531 177.584 0.006 0.000 1.099 56 A CA -1.363 50.677 52.037 0.006 0.000 0.801 56 A CB -0.754 18.247 19.000 0.001 0.000 1.062 56 A HN -0.544 7.421 8.150 0.010 0.191 0.496 57 P HA 0.148 4.570 4.420 0.005 0.000 0.278 57 P C -1.230 176.072 177.300 0.003 0.000 1.266 57 P CA -0.441 62.661 63.100 0.004 0.000 0.807 57 P CB 1.219 32.921 31.700 0.003 0.000 1.094 58 K N 0.000 120.402 120.400 0.003 0.000 2.780 58 K HA 0.000 4.321 4.320 0.001 0.000 0.191 58 K CA 0.000 56.288 56.287 0.002 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 0.003 0.000 0.543