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 4gbq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEAIAKYDFK ATADDELSFK RGDILKVLNE ECDQNWYKAE LNGKDGFIPK DATA SEQUENCE NYIEMKP 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 M HA 0.000 4.442 4.480 -0.063 0.000 0.227 1 M C 0.000 176.244 176.300 -0.094 0.000 1.140 1 M CA 0.000 55.253 55.300 -0.078 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.101 0.000 1.302 2 E N 0.036 120.174 120.200 -0.103 0.000 2.244 2 E HA 0.672 4.962 4.350 -0.101 0.000 0.266 2 E C -2.226 174.286 176.600 -0.146 0.000 0.914 2 E CA -2.192 54.145 56.400 -0.105 0.000 0.794 2 E CB 4.245 33.899 29.700 -0.076 0.000 1.210 2 E HN -0.184 8.117 8.360 -0.098 0.000 0.414 3 A N 2.059 124.791 122.820 -0.147 0.000 2.515 3 A HA 0.885 5.240 4.320 -0.183 -0.144 0.296 3 A C -2.097 175.405 177.584 -0.137 0.000 1.094 3 A CA -1.766 50.166 52.037 -0.175 0.000 0.718 3 A CB 3.844 22.712 19.000 -0.220 0.000 1.307 3 A HN -0.040 8.037 8.150 -0.123 0.000 0.408 4 I N -0.449 120.042 120.570 -0.132 0.000 2.534 4 I HA 0.358 4.610 4.170 -0.103 -0.143 0.286 4 I C -1.517 174.535 176.117 -0.109 0.000 1.094 4 I CA -2.089 59.149 61.300 -0.104 0.000 1.055 4 I CB 3.428 41.389 38.000 -0.065 0.000 1.225 4 I HN 0.024 8.154 8.210 -0.132 0.000 0.435 5 A N 8.641 131.373 122.820 -0.146 0.000 2.492 5 A HA -0.060 4.141 4.320 -0.198 0.000 0.254 5 A C -1.086 176.535 177.584 0.062 0.000 1.091 5 A CA 0.447 52.428 52.037 -0.095 0.000 0.768 5 A CB 0.542 19.510 19.000 -0.053 0.000 1.028 5 A HN 0.559 8.622 8.150 -0.145 0.000 0.498 6 K N 2.791 123.276 120.400 0.143 0.000 2.308 6 K HA 0.053 4.324 4.320 -0.083 0.000 0.197 6 K C -0.239 176.234 176.600 -0.212 0.000 1.049 6 K CA 0.535 56.829 56.287 0.012 0.000 0.991 6 K CB 1.313 33.900 32.500 0.144 0.000 0.836 6 K HN 0.472 8.759 8.250 0.228 0.100 0.500 7 Y N -2.348 118.067 120.300 0.191 0.000 2.644 7 Y HA 0.138 4.753 4.550 0.108 0.000 0.338 7 Y C -1.353 174.777 175.900 0.384 0.000 1.119 7 Y CA -1.682 56.518 58.100 0.166 0.000 1.060 7 Y CB 3.341 41.734 38.460 -0.112 0.000 1.294 7 Y HN -0.641 7.969 8.280 0.548 0.000 0.472 8 D N 0.379 121.035 120.400 0.427 0.000 2.399 8 D HA -0.066 4.805 4.640 0.255 -0.078 0.241 8 D C -1.517 174.944 176.300 0.268 0.000 1.133 8 D CA 1.625 55.794 54.000 0.282 0.000 0.890 8 D CB 0.344 41.247 40.800 0.170 0.000 1.201 8 D HN 0.061 8.664 8.370 0.388 0.000 0.432 9 F N 2.777 122.496 119.950 -0.386 0.000 2.588 9 F HA 0.158 4.475 4.527 -0.350 0.000 0.318 9 F C -2.393 173.119 175.800 -0.481 0.000 1.155 9 F CA -0.357 57.247 58.000 -0.660 0.000 0.967 9 F CB 3.935 42.024 39.000 -1.517 0.000 1.236 9 F HN -0.253 7.932 8.300 -0.191 0.000 0.455 10 K N 8.066 127.878 120.400 -0.980 0.000 2.483 10 K HA 0.288 4.374 4.320 -0.389 0.000 0.256 10 K C -1.045 175.109 176.600 -0.743 0.000 0.961 10 K CA -1.961 53.961 56.287 -0.609 0.000 0.873 10 K CB 1.060 33.346 32.500 -0.358 0.000 1.107 10 K HN 0.208 7.643 8.250 -1.359 0.000 0.432 11 A N 6.079 128.668 122.820 -0.386 0.000 2.577 11 A HA -0.219 4.061 4.320 -0.066 0.000 0.233 11 A C 0.855 178.351 177.584 -0.146 0.000 1.076 11 A CA 0.957 52.903 52.037 -0.153 0.000 0.767 11 A CB 0.471 19.489 19.000 0.030 0.000 1.017 11 A HN 0.007 8.005 8.150 -0.253 0.000 0.511 12 T N -2.674 111.860 114.554 -0.034 0.000 2.969 12 T HA 0.022 4.333 4.350 -0.065 0.000 0.250 12 T C -0.181 174.512 174.700 -0.012 0.000 1.021 12 T CA -0.091 61.990 62.100 -0.031 0.000 1.003 12 T CB 1.167 70.043 68.868 0.012 0.000 1.040 12 T HN 0.134 8.589 8.240 0.061 -0.178 0.492 13 A N 0.807 123.634 122.820 0.012 0.000 2.588 13 A HA 0.134 4.454 4.320 -0.000 0.000 0.290 13 A C -0.869 176.736 177.584 0.035 0.000 1.136 13 A CA -0.474 51.569 52.037 0.010 0.000 0.681 13 A CB 1.859 20.852 19.000 -0.011 0.000 1.282 13 A HN -1.125 7.050 8.150 0.042 0.000 0.421 14 D N -1.267 119.149 120.400 0.027 0.000 2.190 14 D HA -0.318 4.340 4.640 0.030 0.000 0.200 14 D C -0.412 175.923 176.300 0.058 0.000 0.992 14 D CA 2.738 56.758 54.000 0.034 0.000 0.854 14 D CB 0.353 41.166 40.800 0.022 0.000 0.936 14 D HN 0.334 8.712 8.370 0.014 0.000 0.462 15 D N -6.539 113.915 120.400 0.090 0.000 2.340 15 D HA -0.115 4.587 4.640 0.103 0.000 0.220 15 D C -0.610 175.827 176.300 0.228 0.000 1.039 15 D CA -0.204 53.895 54.000 0.166 0.000 0.866 15 D CB -0.540 40.414 40.800 0.256 0.000 0.913 15 D HN 0.218 8.601 8.370 0.070 0.029 0.523 16 E N -1.628 118.686 120.200 0.190 0.000 2.235 16 E HA 0.384 5.157 4.350 0.321 -0.230 0.265 16 E C -0.756 175.961 176.600 0.194 0.000 0.940 16 E CA -1.215 55.337 56.400 0.254 0.000 0.819 16 E CB 3.694 33.566 29.700 0.287 0.000 1.206 16 E HN -0.675 7.588 8.360 0.137 0.179 0.409 17 L N -0.628 120.751 121.223 0.260 0.000 2.393 17 L HA 0.495 4.928 4.340 0.156 0.000 0.260 17 L C -1.498 175.568 176.870 0.327 0.000 1.002 17 L CA -1.300 53.672 54.840 0.222 0.000 0.818 17 L CB 2.631 44.787 42.059 0.163 0.000 1.369 17 L HN -0.101 8.331 8.230 0.337 0.000 0.412 18 S N 0.003 115.832 115.700 0.214 0.000 2.655 18 S HA 0.151 4.760 4.470 0.078 -0.092 0.265 18 S C -0.778 174.033 174.600 0.352 0.000 1.240 18 S CA -0.041 58.254 58.200 0.158 0.000 0.986 18 S CB 0.840 64.066 63.200 0.044 0.000 0.985 18 S HN -0.247 8.151 8.310 0.147 0.000 0.562 19 F N -4.447 115.619 119.950 0.193 0.000 3.052 19 F HA 0.308 4.905 4.527 0.117 0.000 0.323 19 F C -2.295 173.602 175.800 0.161 0.000 1.178 19 F CA -1.059 57.039 58.000 0.163 0.000 0.892 19 F CB 2.085 41.188 39.000 0.173 0.000 1.416 19 F HN 0.482 8.670 8.300 -0.187 0.000 0.488 20 K N -2.381 118.270 120.400 0.418 0.000 2.498 20 K HA 0.351 4.788 4.320 0.195 0.000 0.254 20 K C -0.969 175.834 176.600 0.338 0.000 0.933 20 K CA -1.173 55.273 56.287 0.265 0.000 0.806 20 K CB 4.524 37.117 32.500 0.154 0.000 1.301 20 K HN 0.292 9.129 8.250 0.503 -0.285 0.432 21 R N 4.804 125.464 120.500 0.266 0.000 2.770 21 R HA -0.482 4.125 4.340 0.281 -0.098 0.361 21 R C 0.067 176.434 176.300 0.112 0.000 0.860 21 R CA 2.188 58.406 56.100 0.196 0.000 1.071 21 R CB -1.474 28.878 30.300 0.086 0.000 0.907 21 R HN 0.177 8.835 8.270 0.231 -0.249 0.403 22 G N 5.644 114.507 108.800 0.104 0.000 2.813 22 G HA2 -0.226 3.743 3.960 0.015 0.000 0.194 22 G HA3 -0.226 3.760 3.960 0.043 0.000 0.194 22 G C -0.222 174.699 174.900 0.036 0.000 1.010 22 G CA -0.504 44.624 45.100 0.046 0.000 0.771 22 G HN 0.166 8.543 8.290 0.144 0.000 0.485 23 D N 2.674 123.116 120.400 0.070 0.000 2.506 23 D HA -0.027 4.636 4.640 0.039 0.000 0.234 23 D C -0.433 175.844 176.300 -0.038 0.000 1.143 23 D CA 2.056 56.075 54.000 0.032 0.000 0.871 23 D CB 1.243 42.087 40.800 0.073 0.000 1.190 23 D HN -0.129 8.327 8.370 0.144 0.000 0.459 24 I N 1.669 122.220 120.570 -0.030 0.000 2.304 24 I HA 0.155 4.425 4.170 -0.067 -0.141 0.291 24 I C -0.468 175.614 176.117 -0.059 0.000 1.018 24 I CA -1.422 59.849 61.300 -0.050 0.000 1.260 24 I CB -0.619 37.362 38.000 -0.032 0.000 1.390 24 I HN 0.092 8.297 8.210 -0.007 0.000 0.475 25 L N 6.625 127.791 121.223 -0.095 0.000 2.334 25 L HA 0.412 4.840 4.340 -0.066 -0.128 0.270 25 L C -0.946 175.873 176.870 -0.085 0.000 1.018 25 L CA -1.343 53.440 54.840 -0.095 0.000 0.811 25 L CB 2.980 44.948 42.059 -0.152 0.000 1.271 25 L HN -0.201 7.961 8.230 -0.113 0.000 0.443 26 K N 1.606 121.967 120.400 -0.064 0.000 2.281 26 K HA 0.225 4.507 4.320 -0.064 0.000 0.272 26 K C -0.683 175.877 176.600 -0.067 0.000 1.048 26 K CA -0.813 55.439 56.287 -0.058 0.000 0.898 26 K CB 0.744 33.222 32.500 -0.037 0.000 1.128 26 K HN -0.070 8.149 8.250 -0.052 0.000 0.460 27 V N 8.282 128.142 119.914 -0.089 0.000 2.372 27 V HA -0.070 3.997 4.120 -0.089 0.000 0.261 27 V C -1.129 174.931 176.094 -0.057 0.000 1.055 27 V CA 1.000 63.241 62.300 -0.099 0.000 0.930 27 V CB -0.806 30.910 31.823 -0.179 0.000 1.031 27 V HN -0.078 8.056 8.190 -0.094 0.000 0.479 28 L N 9.107 130.311 121.223 -0.032 0.000 2.378 28 L HA 0.029 4.357 4.340 -0.020 0.000 0.195 28 L C -0.904 175.969 176.870 0.006 0.000 1.287 28 L CA 0.926 55.756 54.840 -0.017 0.000 1.364 28 L CB 0.525 42.570 42.059 -0.023 0.000 1.310 28 L HN -0.468 7.744 8.230 -0.029 0.000 0.732 29 N N -2.643 116.067 118.700 0.016 0.000 2.399 29 N HA -0.028 4.741 4.740 0.048 0.000 0.250 29 N C -1.972 173.609 175.510 0.118 0.000 1.272 29 N CA 0.338 53.419 53.050 0.052 0.000 0.928 29 N CB 1.372 39.880 38.487 0.035 0.000 1.158 29 N HN -0.154 8.223 8.380 -0.005 0.000 0.463 30 E N -1.930 118.359 120.200 0.148 0.000 2.539 30 E HA 0.168 4.689 4.350 0.284 0.000 0.332 30 E C -1.023 175.675 176.600 0.164 0.000 0.910 30 E CA -0.126 56.407 56.400 0.222 0.000 0.785 30 E CB 0.706 30.574 29.700 0.279 0.000 1.406 30 E HN 0.136 8.564 8.360 0.114 0.000 0.391 31 E N 2.272 122.573 120.200 0.168 0.000 2.321 31 E HA -0.022 4.387 4.350 0.099 0.000 0.189 31 E C -0.158 176.495 176.600 0.087 0.000 1.125 31 E CA -0.063 56.407 56.400 0.117 0.000 1.005 31 E CB -1.276 28.497 29.700 0.121 0.000 1.140 31 E HN 0.470 8.961 8.360 0.218 0.000 0.457 32 C N -1.794 117.564 119.300 0.097 0.000 4.297 32 C HA -0.288 4.226 4.460 0.090 0.000 0.290 32 C C -0.611 174.403 174.990 0.041 0.000 1.444 32 C CA 0.858 59.919 59.018 0.071 0.000 1.982 32 C CB -1.311 26.462 27.740 0.055 0.000 1.276 32 C HN -0.502 7.652 8.230 0.124 0.150 0.797 33 D N -1.724 118.699 120.400 0.038 0.000 2.399 33 D HA -0.140 4.511 4.640 0.019 0.000 0.241 33 D C 0.131 176.400 176.300 -0.051 0.000 1.133 33 D CA 0.438 54.447 54.000 0.015 0.000 0.890 33 D CB 0.183 41.020 40.800 0.061 0.000 1.201 33 D HN -0.043 8.326 8.370 0.071 0.043 0.432 34 Q N 0.766 120.544 119.800 -0.037 0.000 2.341 34 Q HA 0.059 4.338 4.340 -0.103 0.000 0.325 34 Q C -1.479 174.458 176.000 -0.105 0.000 0.920 34 Q CA 0.313 56.073 55.803 -0.072 0.000 1.065 34 Q CB -1.562 27.158 28.738 -0.031 0.000 1.218 34 Q HN 0.360 8.629 8.270 -0.001 0.000 0.434 35 N N -3.394 115.203 118.700 -0.171 0.000 1.890 35 N HA 0.069 4.601 4.740 -0.347 0.000 0.250 35 N C -2.046 173.023 175.510 -0.735 0.000 1.380 35 N CA 0.567 53.426 53.050 -0.319 0.000 0.755 35 N CB 1.781 40.225 38.487 -0.071 0.000 1.203 35 N HN -0.406 7.765 8.380 -0.194 0.092 0.539 36 W N -1.850 119.271 121.300 -0.298 0.000 3.047 36 W HA 0.375 5.075 4.660 -0.194 -0.157 0.341 36 W C -1.481 174.802 176.519 -0.393 0.000 1.225 36 W CA -0.687 56.517 57.345 -0.236 0.000 1.150 36 W CB 3.117 32.520 29.460 -0.094 0.000 1.470 36 W HN -0.688 7.421 8.180 -0.117 0.000 0.578 37 Y N -4.423 116.098 120.300 0.369 0.000 2.534 37 Y HA 0.174 4.868 4.550 0.239 0.000 0.345 37 Y C -1.596 174.464 175.900 0.266 0.000 1.031 37 Y CA -1.106 57.142 58.100 0.246 0.000 1.022 37 Y CB 4.928 43.442 38.460 0.092 0.000 1.292 37 Y HN 0.710 9.260 8.280 0.450 0.000 0.459 38 K N 2.736 123.332 120.400 0.326 0.000 2.263 38 K HA 0.433 4.880 4.320 -0.084 -0.178 0.272 38 K C -1.907 174.712 176.600 0.032 0.000 1.033 38 K CA -1.063 55.242 56.287 0.029 0.000 0.884 38 K CB 1.713 34.139 32.500 -0.123 0.000 1.107 38 K HN -0.042 8.429 8.250 0.367 0.000 0.460 39 A N 5.379 128.202 122.820 0.005 0.000 2.564 39 A HA 0.868 5.302 4.320 -0.025 -0.128 0.288 39 A C -2.524 175.051 177.584 -0.015 0.000 1.164 39 A CA -1.770 50.260 52.037 -0.011 0.000 0.712 39 A CB 4.418 23.406 19.000 -0.020 0.000 1.303 39 A HN 0.567 8.718 8.150 0.001 0.000 0.418 40 E N -0.430 119.758 120.200 -0.019 0.000 2.179 40 E HA 0.883 5.401 4.350 -0.002 -0.169 0.275 40 E C -1.284 175.320 176.600 0.005 0.000 0.945 40 E CA -1.642 54.753 56.400 -0.008 0.000 0.792 40 E CB 2.946 32.637 29.700 -0.015 0.000 1.125 40 E HN 0.097 8.383 8.360 -0.031 0.056 0.397 41 L N 3.628 124.868 121.223 0.028 0.000 2.592 41 L HA 0.342 4.702 4.340 0.033 0.000 0.258 41 L C -0.828 176.075 176.870 0.054 0.000 0.926 41 L CA -0.205 54.663 54.840 0.048 0.000 0.885 41 L CB 4.253 46.369 42.059 0.094 0.000 1.380 41 L HN 0.853 9.102 8.230 0.031 0.000 0.415 42 N N 3.402 122.130 118.700 0.047 0.000 2.708 42 N HA -0.335 4.428 4.740 0.038 0.000 0.251 42 N C 0.073 175.603 175.510 0.034 0.000 1.123 42 N CA 0.964 54.041 53.050 0.045 0.000 0.739 42 N CB -0.183 38.343 38.487 0.065 0.000 1.113 42 N HN 0.948 9.352 8.380 0.040 0.000 0.561 43 G N -5.922 102.893 108.800 0.025 0.000 2.141 43 G HA2 -0.372 3.595 3.960 0.013 0.000 0.231 43 G HA3 -0.372 3.598 3.960 0.018 0.000 0.231 43 G C -1.583 173.327 174.900 0.017 0.000 0.984 43 G CA -0.171 44.940 45.100 0.018 0.000 0.660 43 G HN 0.014 8.273 8.290 0.024 0.046 0.525 44 K N -0.021 120.393 120.400 0.023 0.000 2.433 44 K HA 0.357 4.683 4.320 0.010 0.000 0.252 44 K C -2.550 174.057 176.600 0.013 0.000 1.015 44 K CA -1.595 54.703 56.287 0.020 0.000 0.860 44 K CB 3.509 36.030 32.500 0.035 0.000 1.359 44 K HN -0.224 7.879 8.250 0.031 0.166 0.452 45 D N -1.633 118.763 120.400 -0.005 0.000 2.936 45 D HA 0.883 5.712 4.640 -0.017 -0.199 0.238 45 D C -1.478 174.778 176.300 -0.073 0.000 1.248 45 D CA -1.552 52.427 54.000 -0.035 0.000 0.903 45 D CB 2.922 43.691 40.800 -0.052 0.000 1.544 45 D HN -0.038 8.328 8.370 -0.006 0.000 0.543 46 G N -0.498 108.247 108.800 -0.092 0.000 2.488 46 G HA2 0.331 4.116 3.960 -0.352 0.000 0.301 46 G HA3 0.331 4.279 3.960 -0.020 0.000 0.301 46 G C -2.396 172.420 174.900 -0.139 0.000 1.339 46 G CA 0.282 45.282 45.100 -0.167 0.000 0.803 46 G HN 0.220 8.478 8.290 -0.053 0.000 0.482 47 F N -0.916 119.131 119.950 0.162 0.000 2.418 47 F HA 0.685 5.596 4.527 0.266 -0.224 0.341 47 F C 0.270 176.329 175.800 0.431 0.000 1.120 47 F CA 0.671 58.826 58.000 0.257 0.000 1.232 47 F CB 1.587 40.641 39.000 0.089 0.000 1.175 47 F HN 0.119 8.255 8.300 -0.106 0.100 0.569 48 I N -6.453 114.540 120.570 0.704 0.000 2.722 48 I HA 0.641 5.077 4.170 0.443 0.000 0.295 48 I C -2.641 173.507 176.117 0.052 0.000 1.161 48 I CA -3.651 57.907 61.300 0.429 0.000 1.032 48 I CB 3.312 41.502 38.000 0.316 0.000 1.244 48 I HN 0.642 9.296 8.210 0.741 0.000 0.421 49 P HA 0.452 3.967 4.420 -1.789 -0.168 0.278 49 P C -0.143 176.868 177.300 -0.482 0.000 1.238 49 P CA -1.501 60.891 63.100 -1.180 0.000 0.794 49 P CB 1.169 32.004 31.700 -1.442 0.000 0.955 50 K N 1.353 121.446 120.400 -0.512 0.000 2.057 50 K HA -0.356 3.935 4.320 -0.048 0.000 0.206 50 K C 2.085 178.632 176.600 -0.088 0.000 1.050 50 K CA 3.787 59.935 56.287 -0.232 0.000 0.935 50 K CB 0.097 32.398 32.500 -0.332 0.000 0.715 50 K HN 0.453 8.105 8.250 -0.762 0.141 0.439 51 N N -3.218 115.403 118.700 -0.132 0.000 2.520 51 N HA -0.195 4.515 4.740 -0.050 0.000 0.185 51 N C 0.593 176.091 175.510 -0.020 0.000 1.068 51 N CA 2.102 55.114 53.050 -0.063 0.000 0.911 51 N CB -0.694 37.733 38.487 -0.100 0.000 0.961 51 N HN 0.281 8.510 8.380 -0.251 0.000 0.446 52 Y N -2.285 117.945 120.300 -0.116 0.000 2.500 52 Y HA 0.037 4.667 4.550 0.132 0.000 0.270 52 Y C -1.466 174.546 175.900 0.186 0.000 1.134 52 Y CA 0.245 58.391 58.100 0.078 0.000 1.293 52 Y CB 0.681 39.175 38.460 0.058 0.000 1.063 52 Y HN -0.673 7.631 8.280 0.200 0.096 0.534 53 I N -4.136 116.540 120.570 0.176 0.000 3.322 53 I HA 0.798 5.213 4.170 0.083 -0.195 0.313 53 I C -2.523 173.639 176.117 0.075 0.000 1.129 53 I CA -2.963 58.386 61.300 0.081 0.000 0.963 53 I CB 4.188 42.169 38.000 -0.032 0.000 1.273 53 I HN -0.485 7.641 8.210 0.131 0.163 0.473 54 E N 0.007 120.221 120.200 0.025 0.000 2.275 54 E HA 0.313 4.689 4.350 0.044 0.000 0.270 54 E C -1.677 174.899 176.600 -0.039 0.000 0.882 54 E CA -1.498 54.911 56.400 0.014 0.000 0.758 54 E CB 3.881 33.585 29.700 0.007 0.000 1.195 54 E HN -0.016 8.335 8.360 -0.014 0.000 0.419 55 M N 2.718 122.293 119.600 -0.043 0.000 2.291 55 M HA 0.101 4.595 4.480 -0.172 -0.118 0.324 55 M C 0.174 176.430 176.300 -0.073 0.000 1.148 55 M CA 0.550 55.783 55.300 -0.111 0.000 1.104 55 M CB 2.106 34.626 32.600 -0.133 0.000 1.483 55 M HN 0.301 8.595 8.290 0.006 0.000 0.467 56 K N 0.141 120.489 120.400 -0.088 0.000 2.761 56 K HA 0.460 4.752 4.320 -0.046 0.000 0.257 56 K C -2.368 174.196 176.600 -0.061 0.000 1.053 56 K CA -2.188 54.063 56.287 -0.061 0.000 1.035 56 K CB 1.630 34.096 32.500 -0.056 0.000 1.267 56 K HN 0.352 8.529 8.250 -0.121 0.000 0.505 57 P HA 0.000 4.390 4.420 -0.050 0.000 0.216 57 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 57 P CB 0.000 31.683 31.700 -0.029 0.000 0.726