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 1gbq_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 4.415 4.480 -0.109 0.000 0.227 1 M C 0.000 176.216 176.300 -0.140 0.000 1.140 1 M CA 0.000 55.216 55.300 -0.139 0.000 0.988 1 M CB 0.000 32.474 32.600 -0.210 0.000 1.302 2 E N 6.136 126.269 120.200 -0.113 0.000 2.104 2 E HA 0.180 4.472 4.350 -0.096 0.000 0.278 2 E C -1.420 175.106 176.600 -0.124 0.000 1.127 2 E CA -0.087 56.253 56.400 -0.101 0.000 0.897 2 E CB 0.843 30.499 29.700 -0.074 0.000 1.043 2 E HN -0.096 8.204 8.360 -0.100 0.000 0.410 3 A N 5.654 128.389 122.820 -0.141 0.000 2.305 3 A HA 0.398 4.621 4.320 -0.162 0.000 0.322 3 A C -1.826 175.676 177.584 -0.138 0.000 1.187 3 A CA -1.343 50.597 52.037 -0.163 0.000 0.825 3 A CB 2.467 21.346 19.000 -0.202 0.000 1.164 3 A HN -0.118 7.955 8.150 -0.128 0.000 0.498 4 I N 3.143 123.635 120.570 -0.129 0.000 2.500 4 I HA 0.596 4.926 4.170 -0.106 -0.223 0.286 4 I C -1.493 174.555 176.117 -0.115 0.000 1.063 4 I CA -1.381 59.854 61.300 -0.108 0.000 1.062 4 I CB 4.047 42.000 38.000 -0.077 0.000 1.223 4 I HN -0.314 7.822 8.210 -0.123 0.000 0.435 5 A N 8.502 131.247 122.820 -0.125 0.000 2.491 5 A HA 0.066 4.434 4.320 -0.096 -0.106 0.261 5 A C -0.871 176.716 177.584 0.006 0.000 1.101 5 A CA 0.223 52.236 52.037 -0.041 0.000 0.772 5 A CB 0.447 19.518 19.000 0.118 0.000 1.043 5 A HN 0.381 8.459 8.150 -0.120 0.000 0.501 6 K N 2.823 123.204 120.400 -0.032 0.000 2.314 6 K HA 0.002 4.135 4.320 -0.312 0.000 0.198 6 K C 0.055 176.262 176.600 -0.654 0.000 1.045 6 K CA 1.531 57.600 56.287 -0.363 0.000 0.988 6 K CB 1.294 33.496 32.500 -0.496 0.000 0.783 6 K HN 0.181 8.369 8.250 0.072 0.105 0.484 7 Y N -3.673 116.742 120.300 0.192 0.000 2.638 7 Y HA 0.046 4.675 4.550 0.132 0.000 0.339 7 Y C -1.736 174.405 175.900 0.401 0.000 1.084 7 Y CA -2.119 56.103 58.100 0.202 0.000 1.068 7 Y CB 3.463 41.922 38.460 -0.001 0.000 1.294 7 Y HN -0.663 7.776 8.280 0.327 0.037 0.480 8 D N -0.341 120.337 120.400 0.464 0.000 2.312 8 D HA -0.053 4.813 4.640 0.277 -0.060 0.252 8 D C -1.522 174.954 176.300 0.293 0.000 1.150 8 D CA 0.117 54.296 54.000 0.298 0.000 0.870 8 D CB 0.159 41.069 40.800 0.183 0.000 1.153 8 D HN 0.049 8.686 8.370 0.445 0.000 0.457 9 F N 4.854 124.592 119.950 -0.353 0.000 2.561 9 F HA 0.238 4.557 4.527 -0.347 0.000 0.313 9 F C -2.499 172.960 175.800 -0.568 0.000 1.126 9 F CA -0.635 56.983 58.000 -0.638 0.000 0.918 9 F CB 4.787 42.998 39.000 -1.316 0.000 1.199 9 F HN 0.686 8.845 8.300 -0.235 0.000 0.444 10 K N 6.811 126.559 120.400 -1.086 0.000 2.265 10 K HA 0.202 4.217 4.320 -0.509 0.000 0.267 10 K C -0.734 175.224 176.600 -1.070 0.000 0.994 10 K CA -1.975 53.846 56.287 -0.776 0.000 0.860 10 K CB 1.023 33.248 32.500 -0.459 0.000 1.099 10 K HN 0.247 7.828 8.250 -1.115 0.000 0.448 11 A N 6.746 129.229 122.820 -0.561 0.000 2.536 11 A HA -0.164 4.022 4.320 -0.223 0.000 0.234 11 A C 0.442 177.878 177.584 -0.247 0.000 1.076 11 A CA 1.039 52.904 52.037 -0.288 0.000 0.769 11 A CB 0.646 19.628 19.000 -0.029 0.000 1.020 11 A HN 0.109 8.040 8.150 -0.366 0.000 0.508 12 T N -3.097 111.406 114.554 -0.085 0.000 2.985 12 T HA 0.027 4.322 4.350 -0.092 0.000 0.254 12 T C -0.528 174.144 174.700 -0.045 0.000 1.021 12 T CA -0.233 61.833 62.100 -0.057 0.000 0.957 12 T CB 1.044 69.924 68.868 0.020 0.000 1.047 12 T HN 0.136 8.631 8.240 0.032 -0.235 0.511 13 A N 0.299 123.103 122.820 -0.026 0.000 2.588 13 A HA 0.154 4.454 4.320 -0.033 0.000 0.290 13 A C -2.250 175.340 177.584 0.010 0.000 1.136 13 A CA -0.521 51.500 52.037 -0.027 0.000 0.681 13 A CB 1.701 20.662 19.000 -0.064 0.000 1.282 13 A HN -1.158 6.994 8.150 0.002 0.000 0.421 14 D N -3.326 117.079 120.400 0.008 0.000 2.219 14 D HA -0.166 4.488 4.640 0.024 0.000 0.205 14 D C 0.226 176.566 176.300 0.067 0.000 0.970 14 D CA 1.969 55.986 54.000 0.027 0.000 0.851 14 D CB 0.393 41.201 40.800 0.013 0.000 0.943 14 D HN 0.216 8.580 8.370 -0.009 0.000 0.488 15 D N -4.691 115.765 120.400 0.094 0.000 2.323 15 D HA -0.106 4.645 4.640 0.185 0.000 0.209 15 D C 0.097 176.587 176.300 0.318 0.000 0.973 15 D CA 0.774 54.900 54.000 0.211 0.000 0.874 15 D CB -0.463 40.461 40.800 0.207 0.000 0.930 15 D HN -0.007 8.353 8.370 0.051 0.041 0.521 16 E N -1.910 118.429 120.200 0.232 0.000 2.250 16 E HA 0.199 5.007 4.350 0.394 -0.221 0.269 16 E C -1.049 175.672 176.600 0.202 0.000 1.018 16 E CA -0.561 56.012 56.400 0.289 0.000 0.873 16 E CB 2.743 32.611 29.700 0.281 0.000 1.134 16 E HN -1.034 7.264 8.360 0.144 0.148 0.403 17 L N -1.608 119.769 121.223 0.257 0.000 2.376 17 L HA 0.536 4.949 4.340 0.121 0.000 0.258 17 L C -1.460 175.570 176.870 0.266 0.000 1.013 17 L CA -1.352 53.606 54.840 0.197 0.000 0.822 17 L CB 2.589 44.742 42.059 0.156 0.000 1.388 17 L HN -0.342 8.100 8.230 0.352 0.000 0.413 18 S N -0.313 115.470 115.700 0.139 0.000 2.652 18 S HA 0.436 4.968 4.470 -0.104 -0.124 0.270 18 S C -0.765 173.988 174.600 0.255 0.000 1.243 18 S CA -0.284 57.944 58.200 0.047 0.000 0.999 18 S CB 0.911 64.084 63.200 -0.044 0.000 0.973 18 S HN -0.253 8.114 8.310 0.094 0.000 0.544 19 F N -4.357 115.678 119.950 0.141 0.000 2.678 19 F HA 0.482 5.194 4.527 0.098 -0.126 0.308 19 F C -2.162 173.727 175.800 0.148 0.000 1.118 19 F CA -1.415 56.668 58.000 0.139 0.000 0.959 19 F CB 3.209 42.305 39.000 0.160 0.000 1.305 19 F HN 0.753 8.874 8.300 -0.299 0.000 0.443 20 K N 0.432 121.032 120.400 0.333 0.000 2.164 20 K HA 0.339 4.761 4.320 0.169 0.000 0.258 20 K C -0.704 176.072 176.600 0.293 0.000 0.951 20 K CA -2.174 54.249 56.287 0.226 0.000 0.844 20 K CB 2.298 34.880 32.500 0.138 0.000 1.099 20 K HN -0.081 8.797 8.250 0.339 -0.425 0.435 21 R N 5.164 125.812 120.500 0.246 0.000 2.936 21 R HA -0.488 4.078 4.340 0.255 -0.073 0.361 21 R C 0.222 176.585 176.300 0.106 0.000 0.873 21 R CA 2.060 58.274 56.100 0.190 0.000 1.041 21 R CB -1.835 28.542 30.300 0.129 0.000 0.924 21 R HN 0.666 9.071 8.270 0.224 0.000 0.401 22 G N 4.892 113.752 108.800 0.100 0.000 2.198 22 G HA2 -0.268 3.769 3.960 0.007 0.000 0.156 22 G HA3 -0.268 3.712 3.960 0.034 0.000 0.156 22 G C -0.882 174.044 174.900 0.043 0.000 1.012 22 G CA -0.571 44.554 45.100 0.042 0.000 0.692 22 G HN 0.157 8.535 8.290 0.148 0.000 0.492 23 D N 1.311 121.758 120.400 0.079 0.000 2.339 23 D HA 0.132 4.801 4.640 0.049 0.000 0.245 23 D C -0.664 175.627 176.300 -0.016 0.000 1.115 23 D CA 0.161 54.192 54.000 0.052 0.000 0.917 23 D CB 1.199 42.066 40.800 0.112 0.000 1.192 23 D HN -0.112 8.346 8.370 0.148 0.000 0.428 24 I N 1.371 121.932 120.570 -0.015 0.000 2.312 24 I HA 0.307 4.613 4.170 -0.060 -0.171 0.290 24 I C -0.802 175.288 176.117 -0.044 0.000 1.008 24 I CA -0.631 60.645 61.300 -0.039 0.000 1.226 24 I CB 0.600 38.583 38.000 -0.028 0.000 1.371 24 I HN -0.028 8.186 8.210 0.005 0.000 0.468 25 L N 6.902 128.077 121.223 -0.079 0.000 2.358 25 L HA 0.666 5.162 4.340 -0.056 -0.190 0.268 25 L C -0.691 176.129 176.870 -0.083 0.000 1.032 25 L CA -2.494 52.294 54.840 -0.086 0.000 0.805 25 L CB 2.401 44.372 42.059 -0.147 0.000 1.253 25 L HN 0.449 8.514 8.230 -0.102 0.104 0.452 26 K N 1.203 121.559 120.400 -0.074 0.000 2.579 26 K HA 0.287 4.555 4.320 -0.086 0.000 0.250 26 K C -1.288 175.261 176.600 -0.086 0.000 0.952 26 K CA -1.113 55.129 56.287 -0.075 0.000 0.857 26 K CB 2.401 34.870 32.500 -0.051 0.000 1.123 26 K HN -0.145 8.137 8.250 -0.062 -0.070 0.433 27 V N 7.587 127.430 119.914 -0.118 0.000 2.372 27 V HA -0.006 4.047 4.120 -0.111 0.000 0.261 27 V C -0.623 175.416 176.094 -0.091 0.000 1.055 27 V CA 0.209 62.429 62.300 -0.133 0.000 0.930 27 V CB -1.237 30.437 31.823 -0.247 0.000 1.031 27 V HN 0.392 8.506 8.190 -0.127 0.000 0.479 28 L N 9.073 130.257 121.223 -0.065 0.000 2.298 28 L HA 0.089 4.404 4.340 -0.042 0.000 0.209 28 L C -0.729 176.126 176.870 -0.025 0.000 1.084 28 L CA 0.825 55.639 54.840 -0.044 0.000 0.816 28 L CB 0.880 42.913 42.059 -0.043 0.000 0.967 28 L HN -0.143 8.048 8.230 -0.066 0.000 0.460 29 N N -2.727 115.965 118.700 -0.013 0.000 2.591 29 N HA 0.150 4.906 4.740 0.028 0.000 0.263 29 N C -2.639 172.928 175.510 0.096 0.000 1.308 29 N CA -0.397 52.672 53.050 0.031 0.000 0.837 29 N CB 2.580 41.086 38.487 0.031 0.000 1.548 29 N HN -0.556 7.809 8.380 -0.025 0.000 0.493 30 E N -1.274 119.005 120.200 0.131 0.000 2.683 30 E HA 0.216 4.728 4.350 0.269 0.000 0.339 30 E C -2.266 174.425 176.600 0.152 0.000 0.921 30 E CA 0.329 56.856 56.400 0.211 0.000 0.786 30 E CB 0.557 30.427 29.700 0.284 0.000 1.363 30 E HN 0.303 8.721 8.360 0.097 0.000 0.401 31 E N 1.096 121.389 120.200 0.155 0.000 3.279 31 E HA 0.107 4.516 4.350 0.098 0.000 0.132 31 E C -1.102 175.559 176.600 0.102 0.000 0.907 31 E CA 0.159 56.625 56.400 0.110 0.000 1.491 31 E CB -0.565 29.188 29.700 0.089 0.000 1.021 31 E HN 0.613 9.089 8.360 0.193 0.000 0.390 32 C N 0.326 119.696 119.300 0.117 0.000 3.292 32 C HA 0.131 4.632 4.460 0.067 0.000 0.171 32 C C -0.793 174.246 174.990 0.081 0.000 2.630 32 C CA 0.157 59.228 59.018 0.089 0.000 0.971 32 C CB 1.653 29.446 27.740 0.089 0.000 1.277 32 C HN -0.073 8.241 8.230 0.140 0.000 0.698 33 D N 1.342 121.805 120.400 0.106 0.000 2.308 33 D HA 0.103 4.791 4.640 0.080 0.000 0.251 33 D C -0.316 176.013 176.300 0.048 0.000 1.127 33 D CA 0.693 54.756 54.000 0.105 0.000 0.876 33 D CB 0.323 41.249 40.800 0.210 0.000 1.176 33 D HN 0.080 8.534 8.370 0.140 0.000 0.446 34 Q N 3.062 122.867 119.800 0.008 0.000 2.735 34 Q HA 0.112 4.395 4.340 -0.095 0.000 0.380 34 Q C -1.317 174.602 176.000 -0.134 0.000 1.060 34 Q CA -0.254 55.512 55.803 -0.062 0.000 1.025 34 Q CB -1.063 27.663 28.738 -0.019 0.000 1.350 34 Q HN 0.426 8.716 8.270 0.033 0.000 0.424 35 N N -2.685 115.887 118.700 -0.213 0.000 1.910 35 N HA 0.012 4.483 4.740 -0.447 0.000 0.254 35 N C -2.342 172.672 175.510 -0.828 0.000 1.331 35 N CA 0.719 53.529 53.050 -0.401 0.000 0.775 35 N CB 2.676 41.088 38.487 -0.124 0.000 1.288 35 N HN -0.492 7.679 8.380 -0.209 0.083 0.522 36 W N -1.208 119.970 121.300 -0.203 0.000 2.900 36 W HA 0.481 5.317 4.660 -0.075 -0.222 0.336 36 W C -1.442 175.105 176.519 0.046 0.000 1.064 36 W CA -0.905 56.407 57.345 -0.054 0.000 1.237 36 W CB 2.425 31.922 29.460 0.061 0.000 1.391 36 W HN -1.021 7.075 8.180 0.039 0.108 0.468 37 Y N 0.557 121.050 120.300 0.322 0.000 2.387 37 Y HA 0.141 4.803 4.550 0.187 0.000 0.336 37 Y C -0.604 175.380 175.900 0.139 0.000 1.067 37 Y CA -1.679 56.535 58.100 0.190 0.000 1.114 37 Y CB 2.812 41.302 38.460 0.050 0.000 1.208 37 Y HN 0.654 9.041 8.280 0.179 0.000 0.458 38 K N 3.801 124.295 120.400 0.156 0.000 2.296 38 K HA 0.412 4.679 4.320 -0.409 -0.193 0.257 38 K C -1.672 174.873 176.600 -0.092 0.000 1.088 38 K CA -1.127 55.034 56.287 -0.209 0.000 0.980 38 K CB 0.323 32.601 32.500 -0.370 0.000 1.430 38 K HN -0.036 8.353 8.250 0.232 0.000 0.441 39 A N 4.976 127.765 122.820 -0.052 0.000 2.452 39 A HA 0.740 5.152 4.320 -0.065 -0.131 0.285 39 A C -2.027 175.530 177.584 -0.044 0.000 1.209 39 A CA -2.267 49.739 52.037 -0.050 0.000 0.940 39 A CB 3.727 22.697 19.000 -0.050 0.000 1.440 39 A HN 0.394 8.525 8.150 -0.032 0.000 0.480 40 E N -1.307 118.872 120.200 -0.035 0.000 2.272 40 E HA 0.783 5.273 4.350 -0.010 -0.146 0.269 40 E C -1.512 175.087 176.600 -0.000 0.000 0.877 40 E CA -1.336 55.054 56.400 -0.017 0.000 0.755 40 E CB 3.525 33.210 29.700 -0.025 0.000 1.192 40 E HN -0.082 8.230 8.360 -0.049 0.018 0.422 41 L N 3.619 124.857 121.223 0.024 0.000 2.591 41 L HA 0.301 4.659 4.340 0.029 0.000 0.257 41 L C -1.411 175.486 176.870 0.046 0.000 0.935 41 L CA -0.203 54.663 54.840 0.043 0.000 0.873 41 L CB 3.995 46.106 42.059 0.087 0.000 1.397 41 L HN 0.664 8.910 8.230 0.027 0.000 0.414 42 N N 3.200 121.924 118.700 0.040 0.000 2.721 42 N HA -0.360 4.399 4.740 0.031 0.000 0.249 42 N C 0.371 175.897 175.510 0.028 0.000 1.072 42 N CA 1.271 54.343 53.050 0.037 0.000 0.710 42 N CB -0.491 38.027 38.487 0.052 0.000 0.993 42 N HN 0.799 9.201 8.380 0.036 0.000 0.547 43 G N -7.238 101.574 108.800 0.020 0.000 2.153 43 G HA2 -0.329 3.637 3.960 0.009 0.000 0.252 43 G HA3 -0.329 3.639 3.960 0.014 0.000 0.252 43 G C -1.248 173.660 174.900 0.014 0.000 0.994 43 G CA 0.004 45.112 45.100 0.014 0.000 0.698 43 G HN 0.324 8.611 8.290 0.018 0.014 0.521 44 K N -1.481 118.930 120.400 0.019 0.000 2.433 44 K HA 0.306 4.634 4.320 0.012 0.000 0.252 44 K C -2.745 173.862 176.600 0.012 0.000 1.015 44 K CA -1.781 54.517 56.287 0.019 0.000 0.860 44 K CB 3.714 36.234 32.500 0.032 0.000 1.359 44 K HN -0.210 7.886 8.250 0.024 0.168 0.452 45 D N -1.844 118.556 120.400 -0.000 0.000 2.934 45 D HA 0.642 5.404 4.640 -0.019 -0.133 0.230 45 D C -1.257 175.009 176.300 -0.056 0.000 1.204 45 D CA -1.348 52.632 54.000 -0.032 0.000 0.873 45 D CB 3.011 43.780 40.800 -0.052 0.000 1.645 45 D HN 0.017 8.390 8.370 0.004 0.000 0.502 46 G N -0.070 108.675 108.800 -0.092 0.000 2.495 46 G HA2 0.324 4.201 3.960 -0.241 0.000 0.294 46 G HA3 0.324 4.321 3.960 0.044 -0.011 0.294 46 G C -2.556 172.249 174.900 -0.159 0.000 1.397 46 G CA 0.182 45.208 45.100 -0.124 0.000 0.790 46 G HN 0.103 8.346 8.290 -0.079 0.000 0.486 47 F N -0.824 119.262 119.950 0.226 0.000 2.429 47 F HA 0.658 5.631 4.527 0.334 -0.246 0.348 47 F C 0.280 176.390 175.800 0.517 0.000 1.109 47 F CA 0.666 58.878 58.000 0.352 0.000 1.232 47 F CB 1.643 40.809 39.000 0.276 0.000 1.157 47 F HN -0.341 7.999 8.300 0.239 0.104 0.564 48 I N -5.529 115.445 120.570 0.673 0.000 2.722 48 I HA 0.678 5.234 4.170 0.643 0.000 0.295 48 I C -2.609 173.498 176.117 -0.017 0.000 1.161 48 I CA -3.931 57.652 61.300 0.472 0.000 1.032 48 I CB 3.352 41.554 38.000 0.337 0.000 1.244 48 I HN 0.678 9.271 8.210 0.638 0.000 0.421 49 P HA 0.456 4.055 4.420 -1.764 -0.237 0.275 49 P C 0.083 177.100 177.300 -0.473 0.000 1.227 49 P CA -1.289 61.165 63.100 -1.078 0.000 0.781 49 P CB 0.628 31.651 31.700 -1.129 0.000 0.906 50 K N 1.391 121.460 120.400 -0.551 0.000 2.288 50 K HA -0.253 4.015 4.320 -0.088 0.000 0.201 50 K C 2.013 178.553 176.600 -0.099 0.000 1.048 50 K CA 2.938 59.054 56.287 -0.285 0.000 0.956 50 K CB -0.364 31.888 32.500 -0.413 0.000 0.746 50 K HN 0.300 7.967 8.250 -0.784 0.113 0.461 51 N N -2.851 115.774 118.700 -0.126 0.000 2.463 51 N HA -0.149 4.574 4.740 -0.028 0.000 0.181 51 N C 0.213 175.743 175.510 0.033 0.000 1.078 51 N CA 1.760 54.783 53.050 -0.044 0.000 0.902 51 N CB -0.676 37.759 38.487 -0.087 0.000 0.970 51 N HN 0.227 8.434 8.380 -0.245 0.026 0.451 52 Y N -1.979 118.297 120.300 -0.040 0.000 2.466 52 Y HA 0.023 4.795 4.550 0.369 0.000 0.272 52 Y C -1.539 174.504 175.900 0.239 0.000 1.169 52 Y CA -0.115 58.104 58.100 0.199 0.000 1.285 52 Y CB 0.245 38.791 38.460 0.144 0.000 1.078 52 Y HN -0.667 7.747 8.280 0.222 0.000 0.523 53 I N -3.924 116.749 120.570 0.172 0.000 2.934 53 I HA 0.543 4.909 4.170 0.028 -0.180 0.306 53 I C -2.138 173.998 176.117 0.033 0.000 1.110 53 I CA -3.003 58.323 61.300 0.044 0.000 1.019 53 I CB 3.930 41.891 38.000 -0.066 0.000 1.227 53 I HN -0.846 7.287 8.210 0.136 0.159 0.434 54 E N 5.128 125.319 120.200 -0.016 0.000 2.113 54 E HA 0.319 4.670 4.350 0.002 0.000 0.273 54 E C -1.529 175.050 176.600 -0.035 0.000 0.924 54 E CA -1.455 54.933 56.400 -0.020 0.000 0.764 54 E CB 2.257 31.931 29.700 -0.043 0.000 1.104 54 E HN 0.446 8.780 8.360 -0.044 0.000 0.406 55 M N 5.023 124.613 119.600 -0.017 0.000 2.249 55 M HA 0.050 4.474 4.480 -0.095 0.000 0.351 55 M C -0.085 176.182 176.300 -0.054 0.000 1.180 55 M CA 0.655 55.924 55.300 -0.052 0.000 1.127 55 M CB 1.852 34.441 32.600 -0.019 0.000 1.546 55 M HN 0.373 8.670 8.290 0.011 0.000 0.461 56 K N 1.217 121.570 120.400 -0.079 0.000 2.896 56 K HA 0.485 4.776 4.320 -0.049 0.000 0.228 56 K C -2.462 174.091 176.600 -0.078 0.000 1.151 56 K CA -2.564 53.685 56.287 -0.064 0.000 1.035 56 K CB 0.548 33.014 32.500 -0.057 0.000 1.263 56 K HN 0.202 8.386 8.250 -0.110 0.000 0.574 57 P HA 0.000 4.357 4.420 -0.105 0.000 0.216 57 P CA 0.000 63.052 63.100 -0.079 0.000 0.800 57 P CB 0.000 31.659 31.700 -0.069 0.000 0.726