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 3gbq_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 4.437 4.480 -0.071 0.000 0.227 1 M C 0.000 176.245 176.300 -0.092 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 E N 0.138 120.281 120.200 -0.095 0.000 2.207 2 E HA 0.631 4.933 4.350 -0.080 0.000 0.270 2 E C -1.986 174.547 176.600 -0.112 0.000 0.927 2 E CA -1.875 54.474 56.400 -0.086 0.000 0.799 2 E CB 3.981 33.643 29.700 -0.063 0.000 1.172 2 E HN -0.174 8.130 8.360 -0.094 0.000 0.404 3 A N 2.630 125.388 122.820 -0.104 0.000 2.539 3 A HA 0.894 5.296 4.320 -0.113 -0.151 0.296 3 A C -2.039 175.487 177.584 -0.097 0.000 1.073 3 A CA -1.581 50.387 52.037 -0.115 0.000 0.700 3 A CB 3.807 22.724 19.000 -0.139 0.000 1.296 3 A HN 0.022 8.119 8.150 -0.089 0.000 0.405 4 I N -0.159 120.355 120.570 -0.093 0.000 2.571 4 I HA 0.414 4.720 4.170 -0.082 -0.185 0.286 4 I C -1.735 174.330 176.117 -0.086 0.000 1.134 4 I CA -0.687 60.566 61.300 -0.079 0.000 1.052 4 I CB 4.459 42.430 38.000 -0.048 0.000 1.237 4 I HN -0.031 8.127 8.210 -0.087 0.000 0.435 5 A N 8.292 131.040 122.820 -0.121 0.000 2.492 5 A HA -0.007 4.218 4.320 -0.159 0.000 0.254 5 A C -1.127 176.499 177.584 0.070 0.000 1.091 5 A CA 0.410 52.406 52.037 -0.068 0.000 0.768 5 A CB 0.536 19.531 19.000 -0.009 0.000 1.028 5 A HN 0.586 8.665 8.150 -0.119 0.000 0.498 6 K N 2.786 123.269 120.400 0.139 0.000 2.308 6 K HA 0.016 4.272 4.320 -0.106 0.000 0.197 6 K C -0.427 175.997 176.600 -0.293 0.000 1.049 6 K CA 0.640 56.913 56.287 -0.023 0.000 0.991 6 K CB 1.394 33.955 32.500 0.101 0.000 0.836 6 K HN 0.355 8.642 8.250 0.225 0.098 0.500 7 Y N -3.850 116.567 120.300 0.195 0.000 2.615 7 Y HA 0.069 4.685 4.550 0.111 0.000 0.341 7 Y C -1.595 174.538 175.900 0.388 0.000 1.089 7 Y CA -1.663 56.541 58.100 0.172 0.000 1.049 7 Y CB 3.561 41.968 38.460 -0.089 0.000 1.296 7 Y HN -0.797 7.801 8.280 0.530 0.000 0.470 8 D N -0.759 119.888 120.400 0.412 0.000 2.372 8 D HA -0.014 4.877 4.640 0.292 -0.076 0.243 8 D C -1.617 174.833 176.300 0.250 0.000 1.121 8 D CA 0.050 54.216 54.000 0.277 0.000 0.898 8 D CB -0.116 40.773 40.800 0.148 0.000 1.202 8 D HN 0.103 8.705 8.370 0.386 0.000 0.428 9 F N 1.254 120.953 119.950 -0.418 0.000 2.591 9 F HA 0.164 4.469 4.527 -0.370 0.000 0.309 9 F C -1.676 173.822 175.800 -0.503 0.000 1.098 9 F CA -0.579 56.998 58.000 -0.705 0.000 0.937 9 F CB 4.472 42.515 39.000 -1.595 0.000 1.250 9 F HN -0.089 8.077 8.300 -0.224 0.000 0.447 10 K N 6.561 126.216 120.400 -1.241 0.000 2.521 10 K HA 0.208 4.250 4.320 -0.463 0.000 0.248 10 K C -1.044 175.051 176.600 -0.842 0.000 0.978 10 K CA -1.724 54.099 56.287 -0.774 0.000 0.947 10 K CB 0.277 32.461 32.500 -0.526 0.000 1.165 10 K HN 0.295 7.354 8.250 -1.984 0.000 0.445 11 A N 6.706 129.286 122.820 -0.400 0.000 2.547 11 A HA -0.228 4.077 4.320 -0.025 0.000 0.233 11 A C 0.548 178.048 177.584 -0.139 0.000 1.067 11 A CA 1.282 53.241 52.037 -0.129 0.000 0.763 11 A CB 0.610 19.638 19.000 0.047 0.000 1.007 11 A HN 0.249 8.237 8.150 -0.271 0.000 0.506 12 T N -3.827 110.703 114.554 -0.041 0.000 2.975 12 T HA 0.094 4.401 4.350 -0.073 0.000 0.257 12 T C -0.504 174.180 174.700 -0.026 0.000 1.003 12 T CA -0.368 61.705 62.100 -0.045 0.000 0.932 12 T CB 1.777 70.632 68.868 -0.021 0.000 1.087 12 T HN 0.260 8.813 8.240 0.049 -0.284 0.512 13 A N 1.848 124.666 122.820 -0.003 0.000 2.588 13 A HA 0.290 4.603 4.320 -0.011 0.000 0.290 13 A C -0.266 177.334 177.584 0.026 0.000 1.136 13 A CA -0.489 51.546 52.037 -0.004 0.000 0.681 13 A CB 2.166 21.148 19.000 -0.030 0.000 1.282 13 A HN -0.850 7.441 8.150 0.025 -0.126 0.421 14 D N -0.625 119.788 120.400 0.021 0.000 2.190 14 D HA -0.271 4.386 4.640 0.027 0.000 0.200 14 D C -0.070 176.266 176.300 0.060 0.000 0.992 14 D CA 2.385 56.404 54.000 0.032 0.000 0.854 14 D CB 0.013 40.825 40.800 0.019 0.000 0.936 14 D HN 0.407 8.781 8.370 0.006 0.000 0.462 15 D N -7.312 113.143 120.400 0.091 0.000 2.339 15 D HA -0.042 4.671 4.640 0.121 0.000 0.217 15 D C -0.371 176.077 176.300 0.246 0.000 1.050 15 D CA 0.410 54.516 54.000 0.176 0.000 0.856 15 D CB -0.171 40.781 40.800 0.254 0.000 0.922 15 D HN 0.041 8.419 8.370 0.066 0.032 0.518 16 E N -1.464 118.853 120.200 0.195 0.000 2.235 16 E HA 0.401 5.184 4.350 0.335 -0.232 0.265 16 E C -0.825 175.895 176.600 0.199 0.000 0.940 16 E CA -1.144 55.409 56.400 0.256 0.000 0.819 16 E CB 3.589 33.449 29.700 0.267 0.000 1.206 16 E HN -0.722 7.538 8.360 0.135 0.181 0.409 17 L N -0.322 121.061 121.223 0.268 0.000 2.393 17 L HA 0.481 4.916 4.340 0.158 0.000 0.260 17 L C -1.668 175.400 176.870 0.331 0.000 1.002 17 L CA -1.133 53.844 54.840 0.228 0.000 0.818 17 L CB 3.099 45.262 42.059 0.173 0.000 1.369 17 L HN -0.052 8.386 8.230 0.347 0.000 0.412 18 S N 0.185 116.010 115.700 0.209 0.000 2.632 18 S HA 0.087 4.662 4.470 0.037 -0.082 0.267 18 S C -0.812 173.986 174.600 0.330 0.000 1.276 18 S CA -0.170 58.112 58.200 0.136 0.000 0.998 18 S CB 0.687 63.901 63.200 0.024 0.000 0.953 18 S HN -0.190 8.207 8.310 0.146 0.000 0.547 19 F N -4.911 115.148 119.950 0.181 0.000 2.877 19 F HA 0.463 5.147 4.527 0.114 -0.089 0.319 19 F C -1.894 173.999 175.800 0.156 0.000 1.174 19 F CA -1.390 56.705 58.000 0.158 0.000 0.903 19 F CB 3.096 42.200 39.000 0.173 0.000 1.357 19 F HN 0.305 8.470 8.300 -0.225 0.000 0.472 20 K N -1.135 119.509 120.400 0.408 0.000 2.426 20 K HA 0.369 4.808 4.320 0.199 0.000 0.251 20 K C -1.165 175.637 176.600 0.337 0.000 0.941 20 K CA -1.872 54.574 56.287 0.264 0.000 0.808 20 K CB 3.446 36.037 32.500 0.151 0.000 1.265 20 K HN -0.061 8.705 8.250 0.461 -0.239 0.432 21 R N 5.430 126.090 120.500 0.266 0.000 2.770 21 R HA -0.546 4.055 4.340 0.276 -0.094 0.361 21 R C 0.180 176.544 176.300 0.107 0.000 0.860 21 R CA 2.361 58.577 56.100 0.193 0.000 1.071 21 R CB -1.676 28.677 30.300 0.089 0.000 0.907 21 R HN 0.707 9.116 8.270 0.231 0.000 0.403 22 G N 6.069 114.929 108.800 0.100 0.000 2.624 22 G HA2 -0.256 3.713 3.960 0.014 0.000 0.190 22 G HA3 -0.256 3.729 3.960 0.041 0.000 0.190 22 G C -0.514 174.409 174.900 0.038 0.000 1.008 22 G CA -0.488 44.639 45.100 0.045 0.000 0.731 22 G HN -0.030 8.260 8.290 0.139 0.083 0.478 23 D N 2.849 123.293 120.400 0.073 0.000 2.515 23 D HA -0.098 4.569 4.640 0.045 0.000 0.232 23 D C -0.285 176.001 176.300 -0.025 0.000 1.157 23 D CA 2.157 56.181 54.000 0.041 0.000 0.871 23 D CB 0.796 41.648 40.800 0.087 0.000 1.200 23 D HN -0.137 8.320 8.370 0.145 0.000 0.466 24 I N 1.046 121.605 120.570 -0.018 0.000 2.297 24 I HA 0.041 4.318 4.170 -0.049 -0.136 0.291 24 I C -0.788 175.302 176.117 -0.045 0.000 1.033 24 I CA -0.667 60.611 61.300 -0.035 0.000 1.253 24 I CB -0.059 37.929 38.000 -0.020 0.000 1.396 24 I HN -0.027 8.185 8.210 0.003 0.000 0.476 25 L N 7.134 128.312 121.223 -0.076 0.000 2.330 25 L HA 0.455 4.907 4.340 -0.054 -0.144 0.271 25 L C -1.121 175.708 176.870 -0.069 0.000 1.013 25 L CA -1.580 53.213 54.840 -0.079 0.000 0.816 25 L CB 3.411 45.389 42.059 -0.134 0.000 1.287 25 L HN -0.188 7.989 8.230 -0.088 0.000 0.435 26 K N 1.800 122.169 120.400 -0.053 0.000 2.316 26 K HA 0.228 4.513 4.320 -0.057 0.000 0.267 26 K C -0.894 175.672 176.600 -0.057 0.000 1.025 26 K CA -1.320 54.937 56.287 -0.050 0.000 0.896 26 K CB 1.088 33.568 32.500 -0.033 0.000 1.124 26 K HN -0.138 8.087 8.250 -0.042 0.000 0.451 27 V N 7.028 126.893 119.914 -0.081 0.000 2.356 27 V HA -0.024 4.161 4.120 -0.066 -0.104 0.258 27 V C -0.345 175.713 176.094 -0.060 0.000 1.065 27 V CA -0.908 61.337 62.300 -0.091 0.000 0.935 27 V CB -1.211 30.500 31.823 -0.188 0.000 1.061 27 V HN 0.168 8.303 8.190 -0.092 0.000 0.484 28 L N 11.089 132.291 121.223 -0.035 0.000 2.556 28 L HA 0.097 4.422 4.340 -0.025 0.000 0.245 28 L C -2.023 174.843 176.870 -0.006 0.000 1.174 28 L CA -1.595 53.230 54.840 -0.025 0.000 1.117 28 L CB -2.140 39.901 42.059 -0.031 0.000 1.409 28 L HN -0.060 8.152 8.230 -0.030 0.000 0.411 29 N N -0.634 118.071 118.700 0.008 0.000 4.830 29 N HA -0.202 4.559 4.740 0.036 0.000 0.367 29 N C -2.392 173.182 175.510 0.107 0.000 1.961 29 N CA 0.934 54.013 53.050 0.047 0.000 2.695 29 N CB 1.038 39.557 38.487 0.053 0.000 0.455 29 N HN -0.647 7.669 8.380 -0.012 0.056 0.647 30 E N -0.784 119.501 120.200 0.140 0.000 2.762 30 E HA 0.226 4.780 4.350 0.340 0.000 0.384 30 E C -2.052 174.660 176.600 0.188 0.000 1.086 30 E CA 0.337 56.883 56.400 0.243 0.000 0.769 30 E CB 0.095 29.927 29.700 0.220 0.000 1.560 30 E HN 0.331 8.754 8.360 0.105 0.000 0.384 31 E N 1.837 122.141 120.200 0.173 0.000 2.850 31 E HA 0.049 4.472 4.350 0.121 0.000 0.368 31 E C -1.552 175.117 176.600 0.115 0.000 1.116 31 E CA 0.301 56.775 56.400 0.123 0.000 0.787 31 E CB 0.138 29.891 29.700 0.088 0.000 1.561 31 E HN 0.227 8.710 8.360 0.205 0.000 0.381 32 C N 1.881 121.250 119.300 0.115 0.000 5.837 32 C HA 0.137 4.632 4.460 0.059 0.000 0.318 32 C C -1.664 173.357 174.990 0.052 0.000 1.001 32 C CA 0.464 59.531 59.018 0.082 0.000 2.281 32 C CB 0.439 28.244 27.740 0.109 0.000 2.000 32 C HN 0.245 8.546 8.230 0.120 0.000 0.412 33 D N 1.716 122.169 120.400 0.088 0.000 2.470 33 D HA 0.037 4.710 4.640 0.054 0.000 0.233 33 D C -2.013 174.338 176.300 0.085 0.000 1.372 33 D CA -0.214 53.835 54.000 0.081 0.000 0.994 33 D CB 0.787 41.628 40.800 0.068 0.000 1.377 33 D HN -0.245 8.203 8.370 0.130 0.000 0.586 34 Q N 4.273 124.104 119.800 0.051 0.000 2.381 34 Q HA -0.243 4.097 4.340 -0.000 0.000 0.243 34 Q C -1.031 174.953 176.000 -0.026 0.000 1.154 34 Q CA 1.481 57.289 55.803 0.007 0.000 0.899 34 Q CB -0.531 28.220 28.738 0.022 0.000 1.396 34 Q HN 0.357 8.657 8.270 0.050 0.000 0.485 35 N N 1.576 120.183 118.700 -0.155 0.000 2.472 35 N HA -0.064 4.452 4.740 -0.373 0.000 0.189 35 N C -1.698 173.335 175.510 -0.796 0.000 1.657 35 N CA 1.095 53.948 53.050 -0.329 0.000 3.276 35 N CB 0.627 39.059 38.487 -0.092 0.000 1.506 35 N HN -0.012 8.220 8.380 -0.202 0.027 1.128 36 W N -1.219 119.892 121.300 -0.315 0.000 3.033 36 W HA 0.485 5.146 4.660 -0.296 -0.179 0.336 36 W C -1.651 174.701 176.519 -0.279 0.000 1.173 36 W CA -0.551 56.639 57.345 -0.257 0.000 1.185 36 W CB 3.205 32.601 29.460 -0.106 0.000 1.425 36 W HN -0.098 7.926 8.180 -0.054 0.124 0.536 37 Y N -3.028 117.478 120.300 0.343 0.000 2.512 37 Y HA 0.231 4.924 4.550 0.238 0.000 0.348 37 Y C -1.584 174.468 175.900 0.254 0.000 0.990 37 Y CA -1.574 56.667 58.100 0.234 0.000 1.033 37 Y CB 4.414 42.920 38.460 0.077 0.000 1.259 37 Y HN 0.847 9.274 8.280 0.244 0.000 0.461 38 K N 2.590 123.172 120.400 0.303 0.000 2.263 38 K HA 0.376 4.780 4.320 -0.149 -0.172 0.272 38 K C -1.871 174.740 176.600 0.018 0.000 1.033 38 K CA -1.079 55.202 56.287 -0.010 0.000 0.884 38 K CB 1.575 33.974 32.500 -0.168 0.000 1.107 38 K HN -0.126 8.326 8.250 0.337 0.000 0.460 39 A N 5.138 127.957 122.820 -0.001 0.000 2.564 39 A HA 0.852 5.375 4.320 -0.020 -0.215 0.288 39 A C -2.623 174.954 177.584 -0.013 0.000 1.164 39 A CA -1.791 50.243 52.037 -0.006 0.000 0.712 39 A CB 4.528 23.530 19.000 0.003 0.000 1.303 39 A HN 0.636 8.778 8.150 -0.012 0.000 0.418 40 E N -0.270 119.921 120.200 -0.015 0.000 2.183 40 E HA 0.959 5.495 4.350 0.001 -0.185 0.271 40 E C -1.352 175.253 176.600 0.007 0.000 0.919 40 E CA -1.881 54.516 56.400 -0.004 0.000 0.781 40 E CB 3.121 32.814 29.700 -0.012 0.000 1.140 40 E HN 0.115 8.408 8.360 -0.024 0.053 0.402 41 L N 4.055 125.296 121.223 0.029 0.000 2.591 41 L HA 0.315 4.675 4.340 0.033 0.000 0.257 41 L C -1.226 175.676 176.870 0.053 0.000 0.935 41 L CA -0.104 54.764 54.840 0.047 0.000 0.873 41 L CB 3.936 46.048 42.059 0.087 0.000 1.397 41 L HN 0.770 9.019 8.230 0.033 0.000 0.414 42 N N 2.837 121.565 118.700 0.047 0.000 2.714 42 N HA -0.362 4.402 4.740 0.039 0.000 0.250 42 N C 0.357 175.887 175.510 0.033 0.000 1.117 42 N CA 1.352 54.429 53.050 0.045 0.000 0.719 42 N CB -0.288 38.237 38.487 0.064 0.000 1.081 42 N HN 0.811 9.215 8.380 0.041 0.000 0.557 43 G N -7.049 101.766 108.800 0.025 0.000 2.143 43 G HA2 -0.317 3.651 3.960 0.013 0.000 0.249 43 G HA3 -0.317 3.653 3.960 0.017 0.000 0.249 43 G C -1.320 173.590 174.900 0.017 0.000 0.981 43 G CA -0.181 44.929 45.100 0.017 0.000 0.665 43 G HN 0.280 8.552 8.290 0.024 0.032 0.528 44 K N -1.267 119.146 120.400 0.022 0.000 2.433 44 K HA 0.330 4.657 4.320 0.011 0.000 0.252 44 K C -2.721 173.887 176.600 0.014 0.000 1.015 44 K CA -1.664 54.635 56.287 0.020 0.000 0.860 44 K CB 3.664 36.186 32.500 0.036 0.000 1.359 44 K HN -0.260 7.839 8.250 0.029 0.169 0.452 45 D N -1.792 118.607 120.400 -0.002 0.000 2.934 45 D HA 0.849 5.672 4.640 -0.013 -0.190 0.230 45 D C -1.159 175.101 176.300 -0.065 0.000 1.204 45 D CA -1.417 52.563 54.000 -0.032 0.000 0.873 45 D CB 3.101 43.871 40.800 -0.050 0.000 1.645 45 D HN 0.015 8.384 8.370 -0.002 0.000 0.502 46 G N 0.159 108.903 108.800 -0.093 0.000 2.441 46 G HA2 0.309 4.110 3.960 -0.333 0.000 0.294 46 G HA3 0.309 4.267 3.960 -0.003 0.000 0.294 46 G C -2.332 172.487 174.900 -0.135 0.000 1.393 46 G CA 0.300 45.306 45.100 -0.157 0.000 0.796 46 G HN 0.099 8.356 8.290 -0.055 0.000 0.494 47 F N -0.762 119.294 119.950 0.177 0.000 2.418 47 F HA 0.693 5.614 4.527 0.273 -0.230 0.341 47 F C 0.338 176.399 175.800 0.435 0.000 1.120 47 F CA 0.655 58.820 58.000 0.275 0.000 1.232 47 F CB 1.621 40.718 39.000 0.161 0.000 1.175 47 F HN 0.028 8.228 8.300 0.002 0.101 0.569 48 I N -6.530 114.444 120.570 0.673 0.000 2.802 48 I HA 0.652 5.099 4.170 0.461 0.000 0.298 48 I C -2.685 173.372 176.117 -0.100 0.000 1.176 48 I CA -3.759 57.778 61.300 0.395 0.000 1.025 48 I CB 3.387 41.577 38.000 0.317 0.000 1.243 48 I HN 0.768 9.378 8.210 0.667 0.000 0.424 49 P HA 0.522 3.937 4.420 -1.981 -0.184 0.284 49 P C 0.292 177.207 177.300 -0.641 0.000 1.253 49 P CA -1.553 60.725 63.100 -1.370 0.000 0.800 49 P CB 1.053 31.809 31.700 -1.575 0.000 0.961 50 K N 1.466 121.447 120.400 -0.699 0.000 2.148 50 K HA -0.309 3.872 4.320 -0.231 0.000 0.204 50 K C 2.139 178.640 176.600 -0.164 0.000 1.050 50 K CA 3.158 59.203 56.287 -0.404 0.000 0.942 50 K CB -0.509 31.692 32.500 -0.499 0.000 0.724 50 K HN 0.497 8.052 8.250 -0.938 0.132 0.446 51 N N -2.524 116.060 118.700 -0.193 0.000 2.520 51 N HA -0.200 4.494 4.740 -0.075 0.000 0.185 51 N C 0.224 175.706 175.510 -0.046 0.000 1.068 51 N CA 1.829 54.822 53.050 -0.095 0.000 0.911 51 N CB -0.660 37.755 38.487 -0.120 0.000 0.961 51 N HN 0.150 8.337 8.380 -0.321 0.000 0.446 52 Y N -2.131 118.085 120.300 -0.140 0.000 2.500 52 Y HA 0.008 4.638 4.550 0.134 0.000 0.270 52 Y C -1.476 174.538 175.900 0.190 0.000 1.134 52 Y CA 0.471 58.614 58.100 0.072 0.000 1.293 52 Y CB 0.779 39.267 38.460 0.046 0.000 1.063 52 Y HN -0.555 7.739 8.280 0.170 0.089 0.534 53 I N -4.317 116.356 120.570 0.171 0.000 3.239 53 I HA 0.696 5.106 4.170 0.101 -0.179 0.314 53 I C -2.551 173.619 176.117 0.088 0.000 1.126 53 I CA -2.901 58.455 61.300 0.094 0.000 0.973 53 I CB 4.155 42.148 38.000 -0.013 0.000 1.252 53 I HN -0.574 7.538 8.210 0.109 0.164 0.463 54 E N 0.588 120.816 120.200 0.046 0.000 2.256 54 E HA 0.340 4.723 4.350 0.055 0.000 0.268 54 E C -1.622 174.973 176.600 -0.010 0.000 0.877 54 E CA -1.420 54.998 56.400 0.031 0.000 0.757 54 E CB 3.771 33.482 29.700 0.018 0.000 1.183 54 E HN 0.025 8.393 8.360 0.014 0.000 0.418 55 M N 3.340 122.928 119.600 -0.020 0.000 2.267 55 M HA 0.128 4.670 4.480 -0.115 -0.131 0.303 55 M C 0.164 176.428 176.300 -0.059 0.000 1.164 55 M CA 0.646 55.896 55.300 -0.083 0.000 1.060 55 M CB 2.332 34.852 32.600 -0.132 0.000 1.455 55 M HN 0.258 8.555 8.290 0.011 0.000 0.483 56 K N -0.384 119.971 120.400 -0.075 0.000 2.984 56 K HA 0.491 4.785 4.320 -0.044 0.000 0.211 56 K C -2.366 174.196 176.600 -0.064 0.000 1.174 56 K CA -2.584 53.669 56.287 -0.056 0.000 0.978 56 K CB 0.459 32.929 32.500 -0.051 0.000 1.212 56 K HN 0.322 8.511 8.250 -0.102 0.000 0.589 57 P HA 0.000 4.376 4.420 -0.074 0.000 0.216 57 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 57 P CB 0.000 31.671 31.700 -0.049 0.000 0.726