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 2b89_1_A 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 4.122 4.120 0.004 0.000 0.244 1 V C 0.000 176.085 176.094 -0.015 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 D N 1.104 121.492 120.400 -0.021 0.000 1.948 2 D HA 0.029 4.642 4.640 -0.045 0.000 0.376 2 D C -1.073 175.191 176.300 -0.061 0.000 1.209 2 D CA 0.098 54.067 54.000 -0.050 0.000 1.207 2 D CB 0.996 41.749 40.800 -0.078 0.000 1.980 2 D HN 0.416 8.782 8.370 -0.008 0.000 0.471 3 N N -0.554 118.117 118.700 -0.049 0.000 2.732 3 N HA 0.101 4.850 4.740 0.015 0.000 0.259 3 N C -0.853 174.734 175.510 0.129 0.000 1.402 3 N CA -0.518 52.531 53.050 -0.002 0.000 0.829 3 N CB 2.509 40.864 38.487 -0.220 0.000 1.495 3 N HN -0.452 7.908 8.380 -0.033 0.000 0.511 4 K N -0.393 120.144 120.400 0.228 0.000 2.525 4 K HA 0.007 4.402 4.320 0.125 0.000 0.192 4 K C 1.374 178.123 176.600 0.248 0.000 1.029 4 K CA 1.167 57.567 56.287 0.188 0.000 1.029 4 K CB -0.120 32.458 32.500 0.129 0.000 0.814 4 K HN 0.453 8.858 8.250 0.259 0.000 0.503 5 F N -0.860 119.095 119.950 0.008 0.000 2.043 5 F HA -0.395 4.139 4.527 0.011 0.000 0.297 5 F C 1.874 177.680 175.800 0.010 0.000 1.121 5 F CA 3.531 61.537 58.000 0.010 0.000 1.199 5 F CB -0.534 38.472 39.000 0.010 0.000 0.968 5 F HN 0.047 8.664 8.300 0.696 0.100 0.478 6 N N -1.749 117.095 118.700 0.240 0.000 2.061 6 N HA -0.402 4.413 4.740 0.125 0.000 0.193 6 N C 1.948 177.506 175.510 0.081 0.000 1.030 6 N CA 3.330 56.457 53.050 0.128 0.000 0.856 6 N CB -0.775 37.765 38.487 0.089 0.000 1.023 6 N HN -0.115 8.423 8.380 0.263 0.000 0.424 7 K N 0.564 121.009 120.400 0.074 0.000 2.057 7 K HA -0.296 4.045 4.320 0.036 0.000 0.207 7 K C 2.372 178.989 176.600 0.028 0.000 1.049 7 K CA 2.531 58.845 56.287 0.044 0.000 0.931 7 K CB -0.356 32.169 32.500 0.042 0.000 0.714 7 K HN -0.196 8.110 8.250 0.094 0.000 0.440 8 E N -1.010 119.204 120.200 0.025 0.000 2.106 8 E HA -0.253 4.090 4.350 -0.013 0.000 0.192 8 E C 2.701 179.294 176.600 -0.012 0.000 0.984 8 E CA 2.708 59.101 56.400 -0.012 0.000 0.806 8 E CB -0.268 29.398 29.700 -0.057 0.000 0.750 8 E HN -0.210 8.104 8.360 0.048 0.074 0.458 9 R N -0.469 120.038 120.500 0.011 0.000 2.115 9 R HA -0.234 4.109 4.340 0.006 0.000 0.226 9 R C 2.602 178.916 176.300 0.023 0.000 1.100 9 R CA 3.369 59.482 56.100 0.022 0.000 0.980 9 R CB -0.046 30.288 30.300 0.057 0.000 0.875 9 R HN 0.453 8.527 8.270 0.034 0.216 0.445 10 V N 1.237 121.165 119.914 0.025 0.000 2.295 10 V HA -0.488 3.645 4.120 0.021 0.000 0.246 10 V C 1.926 178.024 176.094 0.007 0.000 1.049 10 V CA 4.841 67.152 62.300 0.018 0.000 1.024 10 V CB -0.301 31.533 31.823 0.019 0.000 0.648 10 V HN 0.476 8.488 8.190 0.030 0.196 0.447 11 I N -1.039 119.532 120.570 0.002 0.000 2.179 11 I HA -0.569 3.596 4.170 -0.008 0.000 0.242 11 I C 1.719 177.826 176.117 -0.017 0.000 1.088 11 I CA 4.024 65.319 61.300 -0.008 0.000 1.357 11 I CB -0.533 37.461 38.000 -0.010 0.000 1.051 11 I HN -0.750 7.464 8.210 0.006 0.000 0.409 12 A N -0.499 122.311 122.820 -0.017 0.000 1.872 12 A HA -0.269 4.025 4.320 -0.042 0.000 0.214 12 A C 1.791 179.363 177.584 -0.020 0.000 1.187 12 A CA 3.133 55.155 52.037 -0.026 0.000 0.614 12 A CB -0.524 18.465 19.000 -0.018 0.000 0.826 12 A HN -0.200 7.883 8.150 -0.011 0.060 0.442 13 I N -1.422 119.150 120.570 0.003 0.000 2.286 13 I HA -0.435 3.751 4.170 0.027 0.000 0.248 13 I C 1.577 177.693 176.117 -0.001 0.000 1.115 13 I CA 3.211 64.520 61.300 0.015 0.000 1.392 13 I CB -0.176 37.841 38.000 0.029 0.000 1.065 13 I HN 0.888 8.960 8.210 0.009 0.144 0.418 14 G N -1.383 107.413 108.800 -0.006 0.000 2.408 14 G HA2 -0.342 3.614 3.960 -0.006 0.000 0.217 14 G HA3 -0.342 3.675 3.960 -0.010 -0.063 0.217 14 G C 1.329 176.213 174.900 -0.027 0.000 1.150 14 G CA 1.964 47.058 45.100 -0.012 0.000 0.776 14 G HN 0.060 8.232 8.290 -0.003 0.116 0.542 15 E N 1.875 122.050 120.200 -0.041 0.000 2.046 15 E HA -0.264 4.053 4.350 -0.055 0.000 0.190 15 E C 2.512 179.056 176.600 -0.094 0.000 0.982 15 E CA 2.824 59.185 56.400 -0.065 0.000 0.800 15 E CB -0.072 29.581 29.700 -0.079 0.000 0.756 15 E HN -0.503 7.621 8.360 -0.036 0.213 0.449 16 I N 0.063 120.567 120.570 -0.109 0.000 2.286 16 I HA -0.445 3.581 4.170 -0.240 0.000 0.245 16 I C 2.352 178.429 176.117 -0.068 0.000 1.104 16 I CA 3.735 64.944 61.300 -0.152 0.000 1.397 16 I CB 0.194 38.099 38.000 -0.158 0.000 1.072 16 I HN 0.629 8.670 8.210 -0.084 0.118 0.417 17 M N -2.906 116.679 119.600 -0.025 0.000 2.374 17 M HA -0.306 4.182 4.480 0.013 0.000 0.264 17 M C 1.018 177.310 176.300 -0.013 0.000 1.067 17 M CA 1.157 56.456 55.300 -0.003 0.000 1.103 17 M CB -0.852 31.752 32.600 0.007 0.000 1.402 17 M HN 0.308 8.460 8.290 -0.023 0.124 0.444 18 R N -1.686 118.797 120.500 -0.029 0.000 2.092 18 R HA -0.159 4.170 4.340 -0.018 0.000 0.231 18 R C -0.252 176.031 176.300 -0.029 0.000 1.119 18 R CA 0.646 56.729 56.100 -0.028 0.000 0.970 18 R CB 0.061 30.340 30.300 -0.035 0.000 0.864 18 R HN -0.727 7.364 8.270 -0.040 0.155 0.440 19 L N 1.617 122.814 121.223 -0.045 0.000 2.825 19 L HA -0.124 4.225 4.340 -0.046 -0.036 0.278 19 L C -1.087 175.774 176.870 -0.015 0.000 1.125 19 L CA -0.692 54.123 54.840 -0.042 0.000 1.023 19 L CB -0.532 41.486 42.059 -0.067 0.000 1.377 19 L HN -0.686 7.389 8.230 -0.061 0.118 0.471 20 P HA 0.039 4.459 4.420 -0.000 0.000 0.236 20 P C -0.307 176.996 177.300 0.004 0.000 1.177 20 P CA 0.557 63.655 63.100 -0.003 0.000 0.773 20 P CB 0.334 32.031 31.700 -0.005 0.000 0.878 21 N N -3.236 115.466 118.700 0.005 0.000 2.240 21 N HA -0.030 4.717 4.740 0.011 0.000 0.187 21 N C 0.170 175.694 175.510 0.024 0.000 1.042 21 N CA 0.980 54.037 53.050 0.012 0.000 0.861 21 N CB 1.279 39.773 38.487 0.011 0.000 1.026 21 N HN -0.123 8.550 8.380 -0.002 -0.294 0.441 22 L N -0.527 120.718 121.223 0.036 0.000 2.586 22 L HA -0.294 4.087 4.340 0.069 0.000 0.307 22 L C -1.102 175.800 176.870 0.053 0.000 1.274 22 L CA 0.681 55.560 54.840 0.064 0.000 0.857 22 L CB 0.439 42.560 42.059 0.104 0.000 1.099 22 L HN -0.457 7.790 8.230 0.028 0.000 0.525 23 N N 0.047 118.780 118.700 0.054 0.000 2.483 23 N HA 0.016 4.775 4.740 0.032 0.000 0.269 23 N C 0.617 176.156 175.510 0.048 0.000 1.209 23 N CA -0.702 52.372 53.050 0.040 0.000 0.969 23 N CB 0.726 39.230 38.487 0.029 0.000 1.173 23 N HN -0.172 8.245 8.380 0.062 0.000 0.475 24 S N 0.372 116.094 115.700 0.037 0.000 2.387 24 S HA -0.317 4.181 4.470 0.047 0.000 0.230 24 S C 1.494 176.119 174.600 0.041 0.000 1.035 24 S CA 4.002 62.225 58.200 0.039 0.000 1.014 24 S CB -0.722 62.495 63.200 0.027 0.000 0.836 24 S HN 0.495 8.822 8.310 0.029 0.000 0.466 25 L N 0.996 122.235 121.223 0.028 0.000 2.017 25 L HA -0.274 4.071 4.340 0.008 0.000 0.208 25 L C 2.445 179.321 176.870 0.009 0.000 1.073 25 L CA 3.446 58.293 54.840 0.012 0.000 0.745 25 L CB -0.675 41.384 42.059 -0.000 0.000 0.894 25 L HN -0.074 8.153 8.230 0.024 0.018 0.432 26 Q N -1.588 118.232 119.800 0.033 0.000 2.079 26 Q HA -0.353 3.945 4.340 -0.070 0.000 0.200 26 Q C 2.900 179.017 176.000 0.196 0.000 0.974 26 Q CA 2.999 58.831 55.803 0.049 0.000 0.840 26 Q CB -0.201 28.608 28.738 0.119 0.000 0.898 26 Q HN 0.051 8.599 8.270 0.041 -0.253 0.430 27 V N 0.763 120.800 119.914 0.205 0.000 2.332 27 V HA -0.495 3.824 4.120 0.333 0.000 0.248 27 V C 2.355 178.572 176.094 0.205 0.000 1.055 27 V CA 4.782 67.222 62.300 0.234 0.000 1.038 27 V CB -0.127 31.765 31.823 0.114 0.000 0.651 27 V HN 0.547 8.709 8.190 0.134 0.109 0.450 28 V N -0.568 119.410 119.914 0.107 0.000 2.453 28 V HA -0.425 3.742 4.120 0.079 0.000 0.247 28 V C 1.663 177.775 176.094 0.029 0.000 1.048 28 V CA 2.978 65.317 62.300 0.065 0.000 1.049 28 V CB -1.185 30.658 31.823 0.034 0.000 0.672 28 V HN 0.475 8.497 8.190 0.083 0.218 0.457 29 A N 1.356 124.152 122.820 -0.040 0.000 1.948 29 A HA -0.297 3.942 4.320 -0.135 0.000 0.220 29 A C 2.330 179.759 177.584 -0.259 0.000 1.177 29 A CA 3.305 55.228 52.037 -0.189 0.000 0.636 29 A CB -1.018 17.781 19.000 -0.335 0.000 0.815 29 A HN 0.639 8.537 8.150 -0.014 0.244 0.449 30 F N -2.435 117.513 119.950 -0.002 0.000 2.206 30 F HA -0.152 4.370 4.527 -0.009 0.000 0.298 30 F C 1.988 177.785 175.800 -0.005 0.000 1.090 30 F CA 2.766 60.762 58.000 -0.006 0.000 1.323 30 F CB -0.282 38.714 39.000 -0.007 0.000 1.028 30 F HN -0.317 7.912 8.300 0.066 0.111 0.492 31 I N -0.312 120.361 120.570 0.171 0.000 2.264 31 I HA -0.716 3.519 4.170 0.108 0.000 0.248 31 I C 1.627 177.784 176.117 0.067 0.000 1.111 31 I CA 4.324 65.686 61.300 0.103 0.000 1.382 31 I CB -0.696 37.348 38.000 0.074 0.000 1.060 31 I HN -0.612 7.587 8.210 0.173 0.115 0.418 32 N N -0.443 118.277 118.700 0.033 0.000 2.188 32 N HA -0.263 4.493 4.740 0.026 0.000 0.184 32 N C 2.452 177.964 175.510 0.003 0.000 1.018 32 N CA 3.682 56.737 53.050 0.009 0.000 0.858 32 N CB -0.027 38.445 38.487 -0.024 0.000 0.989 32 N HN 0.298 8.494 8.380 0.023 0.197 0.426 33 S N 1.180 116.874 115.700 -0.010 0.000 2.402 33 S HA -0.282 4.172 4.470 -0.027 0.000 0.229 33 S C 1.917 176.525 174.600 0.013 0.000 1.021 33 S CA 3.219 61.415 58.200 -0.006 0.000 0.974 33 S CB 0.042 63.242 63.200 0.001 0.000 0.800 33 S HN -0.161 7.930 8.310 -0.020 0.207 0.484 34 L N -0.551 120.693 121.223 0.035 0.000 2.012 34 L HA -0.305 4.133 4.340 -0.039 -0.122 0.210 34 L C 1.568 178.394 176.870 -0.073 0.000 1.073 34 L CA 2.741 57.572 54.840 -0.016 0.000 0.748 34 L CB -0.627 41.439 42.059 0.011 0.000 0.891 34 L HN -0.016 8.241 8.230 0.068 0.015 0.431 35 R N -3.862 116.650 120.500 0.020 0.000 2.115 35 R HA -0.250 4.184 4.340 0.157 0.000 0.226 35 R C 2.518 178.873 176.300 0.092 0.000 1.100 35 R CA 2.160 58.329 56.100 0.115 0.000 0.980 35 R CB -0.271 30.131 30.300 0.171 0.000 0.875 35 R HN -0.845 7.452 8.270 0.043 0.000 0.445 36 D N -1.101 119.321 120.400 0.036 0.000 2.264 36 D HA -0.120 4.551 4.640 0.053 0.000 0.208 36 D C -0.020 176.275 176.300 -0.009 0.000 0.966 36 D CA 2.588 56.603 54.000 0.025 0.000 0.864 36 D CB 0.306 41.109 40.800 0.004 0.000 0.933 36 D HN -0.304 7.984 8.370 0.024 0.096 0.499 37 D N -3.871 116.486 120.400 -0.071 0.000 2.349 37 D HA 0.239 4.799 4.640 -0.134 0.000 0.224 37 D C -2.747 173.426 176.300 -0.212 0.000 1.323 37 D CA -1.876 52.050 54.000 -0.123 0.000 0.917 37 D CB 1.254 42.019 40.800 -0.059 0.000 1.524 37 D HN -0.465 7.750 8.370 -0.075 0.111 0.505 38 P HA 0.026 4.297 4.420 -0.332 -0.050 0.220 38 P C 0.992 178.142 177.300 -0.250 0.000 1.152 38 P CA 0.906 63.733 63.100 -0.455 0.000 0.812 38 P CB 1.112 32.236 31.700 -0.960 0.000 0.792 39 S N -1.642 113.935 115.700 -0.206 0.000 2.399 39 S HA -0.239 4.172 4.470 -0.099 0.000 0.231 39 S C 1.716 176.271 174.600 -0.075 0.000 1.022 39 S CA 3.573 61.707 58.200 -0.110 0.000 0.983 39 S CB -0.567 62.587 63.200 -0.076 0.000 0.803 39 S HN -0.391 7.817 8.310 -0.242 -0.043 0.480 40 Q N -0.920 118.836 119.800 -0.073 0.000 2.280 40 Q HA 0.215 4.539 4.340 -0.028 0.000 0.201 40 Q C 0.868 176.853 176.000 -0.025 0.000 0.890 40 Q CA -0.485 55.297 55.803 -0.036 0.000 0.947 40 Q CB -0.387 28.339 28.738 -0.019 0.000 1.081 40 Q HN -0.357 7.944 8.270 -0.099 -0.089 0.502 41 S N 1.013 116.681 115.700 -0.053 0.000 2.400 41 S HA -0.388 4.080 4.470 -0.004 0.000 0.232 41 S C 0.903 175.487 174.600 -0.027 0.000 1.025 41 S CA 4.110 62.289 58.200 -0.035 0.000 0.993 41 S CB -0.217 62.944 63.200 -0.063 0.000 0.808 41 S HN 0.113 8.143 8.310 -0.087 0.228 0.478 42 A N 0.498 123.298 122.820 -0.033 0.000 1.930 42 A HA -0.245 4.052 4.320 -0.038 0.000 0.217 42 A C 1.884 179.452 177.584 -0.027 0.000 1.175 42 A CA 2.764 54.781 52.037 -0.033 0.000 0.627 42 A CB -0.724 18.258 19.000 -0.030 0.000 0.815 42 A HN 0.054 8.159 8.150 -0.040 0.021 0.443 43 N N -1.027 117.666 118.700 -0.012 0.000 2.270 43 N HA -0.143 4.594 4.740 -0.005 0.000 0.181 43 N C 1.979 177.502 175.510 0.022 0.000 1.016 43 N CA 2.049 55.101 53.050 0.003 0.000 0.870 43 N CB -0.154 38.341 38.487 0.015 0.000 0.979 43 N HN -0.764 7.485 8.380 -0.012 0.124 0.431 44 L N -0.479 120.771 121.223 0.044 0.000 2.046 44 L HA -0.292 4.354 4.340 0.266 -0.146 0.208 44 L C 1.890 178.678 176.870 -0.136 0.000 1.077 44 L CA 3.327 58.245 54.840 0.130 0.000 0.747 44 L CB -0.199 41.996 42.059 0.226 0.000 0.896 44 L HN 0.617 8.652 8.230 0.030 0.214 0.432 45 L N -3.714 117.401 121.223 -0.181 0.000 2.141 45 L HA -0.210 3.808 4.340 -0.536 0.000 0.209 45 L C 2.156 178.890 176.870 -0.226 0.000 1.094 45 L CA 1.874 56.536 54.840 -0.297 0.000 0.763 45 L CB -3.073 38.873 42.059 -0.188 0.000 0.908 45 L HN -0.491 7.682 8.230 -0.095 0.000 0.437 46 A N 0.367 123.118 122.820 -0.115 0.000 1.908 46 A HA -0.388 3.890 4.320 -0.070 0.000 0.218 46 A C 2.599 180.152 177.584 -0.052 0.000 1.181 46 A CA 3.367 55.364 52.037 -0.067 0.000 0.627 46 A CB -1.021 17.962 19.000 -0.028 0.000 0.818 46 A HN -0.322 7.666 8.150 -0.086 0.110 0.445 47 E N -1.112 119.081 120.200 -0.013 0.000 2.047 47 E HA -0.397 4.006 4.350 0.087 0.000 0.191 47 E C 2.363 178.985 176.600 0.036 0.000 0.987 47 E CA 3.059 59.517 56.400 0.096 0.000 0.799 47 E CB 0.008 29.892 29.700 0.306 0.000 0.752 47 E HN 0.210 8.357 8.360 -0.007 0.210 0.449 48 A N -0.046 122.535 122.820 -0.399 0.000 1.883 48 A HA -0.301 3.658 4.320 -0.602 0.000 0.217 48 A C 2.092 179.499 177.584 -0.295 0.000 1.186 48 A CA 3.420 54.964 52.037 -0.821 0.000 0.624 48 A CB -0.696 17.338 19.000 -1.610 0.000 0.822 48 A HN 0.753 8.416 8.150 -0.491 0.192 0.444 49 K N -2.521 117.740 120.400 -0.231 0.000 2.097 49 K HA -0.334 3.915 4.320 -0.119 0.000 0.206 49 K C 2.645 179.209 176.600 -0.060 0.000 1.049 49 K CA 3.538 59.752 56.287 -0.123 0.000 0.933 49 K CB -0.258 32.181 32.500 -0.102 0.000 0.717 49 K HN 0.694 8.636 8.250 -0.268 0.147 0.442 50 K N -0.135 120.242 120.400 -0.038 0.000 2.103 50 K HA -0.250 4.068 4.320 -0.004 0.000 0.204 50 K C 2.415 179.032 176.600 0.027 0.000 1.052 50 K CA 3.242 59.531 56.287 0.002 0.000 0.945 50 K CB -0.176 32.335 32.500 0.019 0.000 0.722 50 K HN -0.418 7.684 8.250 -0.054 0.115 0.443 51 L N -0.032 121.224 121.223 0.055 0.000 2.056 51 L HA -0.292 4.106 4.340 0.097 0.000 0.207 51 L C 1.815 178.721 176.870 0.060 0.000 1.078 51 L CA 2.846 57.747 54.840 0.102 0.000 0.749 51 L CB -1.149 41.055 42.059 0.243 0.000 0.901 51 L HN 0.537 8.554 8.230 0.041 0.236 0.433 52 N N -0.088 118.624 118.700 0.021 0.000 2.069 52 N HA -0.372 4.381 4.740 0.022 0.000 0.191 52 N C 2.185 177.699 175.510 0.006 0.000 1.031 52 N CA 3.884 56.937 53.050 0.006 0.000 0.852 52 N CB 0.092 38.560 38.487 -0.032 0.000 1.018 52 N HN 0.737 8.986 8.380 -0.009 0.126 0.423 53 D N -0.136 120.264 120.400 -0.000 0.000 2.149 53 D HA -0.160 4.480 4.640 -0.001 0.000 0.201 53 D C 1.368 177.674 176.300 0.009 0.000 0.972 53 D CA 2.747 56.748 54.000 0.001 0.000 0.835 53 D CB -0.394 40.403 40.800 -0.004 0.000 0.966 53 D HN -0.194 8.172 8.370 -0.007 0.000 0.476 54 A N -0.717 122.113 122.820 0.017 0.000 1.897 54 A HA -0.143 4.186 4.320 0.015 0.000 0.215 54 A C 1.726 179.323 177.584 0.022 0.000 1.181 54 A CA 2.075 54.125 52.037 0.021 0.000 0.620 54 A CB 0.262 19.280 19.000 0.030 0.000 0.821 54 A HN 0.089 8.054 8.150 0.021 0.198 0.443 55 Q N -2.991 116.826 119.800 0.028 0.000 2.089 55 Q HA -0.112 4.242 4.340 0.023 0.000 0.195 55 Q C 0.059 176.071 176.000 0.020 0.000 0.963 55 Q CA 0.828 56.647 55.803 0.027 0.000 0.834 55 Q CB 0.950 29.710 28.738 0.037 0.000 0.906 55 Q HN 0.216 8.387 8.270 0.034 0.120 0.452 56 A N -0.869 121.962 122.820 0.018 0.000 2.312 56 A HA -0.253 4.347 4.320 0.012 -0.273 0.286 56 A C -2.389 175.202 177.584 0.013 0.000 1.425 56 A CA -0.171 51.873 52.037 0.013 0.000 0.748 56 A CB -1.111 17.894 19.000 0.009 0.000 1.126 56 A HN -0.529 7.634 8.150 0.022 0.000 0.368 57 P HA -0.007 4.421 4.420 0.013 0.000 0.263 57 P C -0.914 176.393 177.300 0.011 0.000 1.601 57 P CA -0.568 62.541 63.100 0.015 0.000 1.161 57 P CB -0.804 30.907 31.700 0.019 0.000 1.730 58 K N 0.000 120.405 120.400 0.009 0.000 2.780 58 K HA 0.000 4.324 4.320 0.007 0.000 0.191 58 K CA 0.000 56.291 56.287 0.007 0.000 0.838 58 K CB 0.000 32.503 32.500 0.006 0.000 1.064 58 K HN 0.000 8.255 8.250 0.009 0.000 0.543