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 2kdl_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTYKLILNLK QAKEEAIKEL VDAGTAEKYI KLIANAKTVE GVWTLKDEIK DATA SEQUENCE TFTVTE 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 T HA 0.000 4.221 4.350 -0.215 0.000 0.228 1 T C 0.000 174.508 174.700 -0.319 0.000 1.109 1 T CA 0.000 61.898 62.100 -0.337 0.000 1.349 1 T CB 0.000 68.723 68.868 -0.242 0.000 0.612 2 T N -1.777 112.486 114.554 -0.484 0.000 3.434 2 T HA 0.112 4.359 4.350 -0.173 0.000 0.279 2 T C 0.530 175.112 174.700 -0.197 0.000 0.955 2 T CA 0.394 62.340 62.100 -0.256 0.000 1.048 2 T CB 0.267 69.048 68.868 -0.145 0.000 1.186 2 T HN -0.453 7.242 8.240 -0.908 0.000 0.485 3 Y N 2.122 122.417 120.300 -0.008 0.000 2.352 3 Y HA -0.061 4.481 4.550 -0.013 0.000 0.292 3 Y C -0.051 175.840 175.900 -0.014 0.000 1.136 3 Y CA 0.381 58.474 58.100 -0.011 0.000 1.227 3 Y CB -0.574 37.880 38.460 -0.010 0.000 0.991 3 Y HN 0.068 7.887 8.280 -0.768 0.000 0.545 4 K N -1.341 119.083 120.400 0.040 0.000 2.210 4 K HA 0.130 4.546 4.320 0.159 0.000 0.236 4 K C -1.943 174.646 176.600 -0.018 0.000 1.016 4 K CA -1.110 55.235 56.287 0.096 0.000 0.913 4 K CB 1.913 34.499 32.500 0.144 0.000 1.141 4 K HN -0.804 7.119 8.250 -0.500 0.026 0.462 5 L N -1.009 120.216 121.223 0.003 0.000 3.111 5 L HA 0.040 4.365 4.340 -0.026 0.000 0.259 5 L C -1.215 175.656 176.870 0.002 0.000 0.946 5 L CA 0.367 55.199 54.840 -0.013 0.000 1.119 5 L CB 2.300 44.348 42.059 -0.018 0.000 1.698 5 L HN 0.124 8.371 8.230 0.028 0.000 0.540 6 I N 3.738 124.313 120.570 0.008 0.000 2.452 6 I HA 0.010 4.201 4.170 0.036 0.000 0.287 6 I C 0.112 176.242 176.117 0.022 0.000 1.079 6 I CA 0.421 61.736 61.300 0.026 0.000 1.387 6 I CB 0.295 38.314 38.000 0.032 0.000 1.404 6 I HN 0.180 8.390 8.210 0.001 0.000 0.522 7 L N 5.173 126.414 121.223 0.031 0.000 2.537 7 L HA 0.183 4.534 4.340 0.019 0.000 0.224 7 L C -0.468 176.434 176.870 0.052 0.000 1.065 7 L CA 0.122 54.979 54.840 0.029 0.000 0.860 7 L CB 0.171 42.236 42.059 0.011 0.000 1.086 7 L HN 0.608 8.861 8.230 0.040 0.000 0.482 8 N N -2.444 116.307 118.700 0.086 0.000 4.383 8 N HA -0.010 4.774 4.740 0.073 0.000 0.183 8 N C -0.695 174.903 175.510 0.147 0.000 1.040 8 N CA 0.259 53.370 53.050 0.101 0.000 1.126 8 N CB 2.195 40.743 38.487 0.102 0.000 1.593 8 N HN -0.794 7.644 8.380 0.097 0.000 0.856 9 L N 3.428 124.712 121.223 0.100 0.000 2.168 9 L HA -0.029 4.394 4.340 0.138 0.000 0.203 9 L C 1.325 178.221 176.870 0.043 0.000 1.078 9 L CA 1.682 56.576 54.840 0.089 0.000 0.780 9 L CB -0.011 42.081 42.059 0.056 0.000 0.939 9 L HN 0.521 8.794 8.230 0.072 0.000 0.451 10 K N -0.297 120.123 120.400 0.033 0.000 2.127 10 K HA -0.487 3.827 4.320 -0.009 0.000 0.208 10 K C 2.221 178.815 176.600 -0.010 0.000 1.047 10 K CA 4.002 60.293 56.287 0.007 0.000 0.927 10 K CB -0.469 32.041 32.500 0.016 0.000 0.716 10 K HN 0.075 8.350 8.250 0.042 0.000 0.450 11 Q N -2.961 116.860 119.800 0.036 0.000 2.083 11 Q HA -0.228 4.120 4.340 0.013 0.000 0.198 11 Q C 1.740 177.636 176.000 -0.173 0.000 0.969 11 Q CA 2.988 58.816 55.803 0.042 0.000 0.838 11 Q CB -0.655 28.211 28.738 0.213 0.000 0.900 11 Q HN 0.313 8.607 8.270 0.078 0.023 0.436 12 A N -0.784 121.910 122.820 -0.210 0.000 1.873 12 A HA -0.269 2.813 4.320 -2.065 0.000 0.215 12 A C 1.935 179.209 177.584 -0.516 0.000 1.186 12 A CA 2.945 54.533 52.037 -0.749 0.000 0.616 12 A CB -0.725 18.208 19.000 -0.111 0.000 0.823 12 A HN -0.568 7.511 8.150 0.049 0.100 0.442 13 K N -2.413 117.847 120.400 -0.234 0.000 2.001 13 K HA -0.350 3.865 4.320 -0.175 0.000 0.208 13 K C 2.194 178.692 176.600 -0.170 0.000 1.048 13 K CA 2.994 59.181 56.287 -0.167 0.000 0.932 13 K CB -0.738 31.712 32.500 -0.082 0.000 0.715 13 K HN 0.375 8.424 8.250 -0.142 0.116 0.437 14 E N -0.909 119.206 120.200 -0.140 0.000 2.147 14 E HA -0.377 3.924 4.350 -0.082 0.000 0.199 14 E C 2.596 179.110 176.600 -0.143 0.000 1.005 14 E CA 3.212 59.547 56.400 -0.109 0.000 0.810 14 E CB -0.453 29.204 29.700 -0.072 0.000 0.736 14 E HN -0.086 8.092 8.360 -0.121 0.110 0.460 15 E N -1.993 118.063 120.200 -0.240 0.000 2.152 15 E HA -0.160 4.089 4.350 -0.168 0.000 0.192 15 E C 2.114 178.567 176.600 -0.245 0.000 0.983 15 E CA 2.070 58.309 56.400 -0.268 0.000 0.818 15 E CB -0.708 28.711 29.700 -0.469 0.000 0.758 15 E HN -0.504 7.656 8.360 -0.306 0.017 0.467 16 A N 0.169 122.831 122.820 -0.264 0.000 1.908 16 A HA -0.297 3.903 4.320 -0.201 0.000 0.218 16 A C 2.183 179.701 177.584 -0.111 0.000 1.181 16 A CA 3.146 55.071 52.037 -0.186 0.000 0.627 16 A CB -0.769 18.136 19.000 -0.158 0.000 0.818 16 A HN -0.024 7.803 8.150 -0.304 0.140 0.445 17 I N -1.753 118.760 120.570 -0.094 0.000 2.193 17 I HA -0.493 3.649 4.170 -0.046 0.000 0.240 17 I C 1.831 177.916 176.117 -0.052 0.000 1.084 17 I CA 3.329 64.594 61.300 -0.059 0.000 1.365 17 I CB -0.414 37.557 38.000 -0.048 0.000 1.064 17 I HN -0.559 7.585 8.210 -0.110 0.000 0.410 18 K N 0.165 120.528 120.400 -0.061 0.000 2.044 18 K HA -0.416 3.884 4.320 -0.033 0.000 0.210 18 K C 2.271 178.846 176.600 -0.042 0.000 1.049 18 K CA 3.222 59.482 56.287 -0.046 0.000 0.927 18 K CB -0.505 31.966 32.500 -0.049 0.000 0.713 18 K HN -0.521 7.683 8.250 -0.076 0.000 0.443 19 E N -1.759 118.404 120.200 -0.061 0.000 2.085 19 E HA -0.329 4.002 4.350 -0.032 0.000 0.194 19 E C 2.328 178.910 176.600 -0.030 0.000 0.994 19 E CA 3.256 59.627 56.400 -0.048 0.000 0.801 19 E CB -0.291 29.364 29.700 -0.074 0.000 0.743 19 E HN 0.389 8.577 8.360 -0.088 0.118 0.453 20 L N -1.057 120.146 121.223 -0.034 0.000 2.131 20 L HA -0.324 4.012 4.340 -0.007 0.000 0.210 20 L C 1.704 178.570 176.870 -0.007 0.000 1.092 20 L CA 3.130 57.961 54.840 -0.015 0.000 0.759 20 L CB -0.079 41.971 42.059 -0.014 0.000 0.903 20 L HN -0.473 7.650 8.230 -0.049 0.077 0.435 21 V N -1.707 118.199 119.914 -0.014 0.000 2.453 21 V HA -0.445 3.672 4.120 -0.004 0.000 0.247 21 V C 1.597 177.689 176.094 -0.004 0.000 1.048 21 V CA 3.883 66.178 62.300 -0.008 0.000 1.049 21 V CB -0.145 31.671 31.823 -0.012 0.000 0.672 21 V HN 0.166 8.096 8.190 -0.023 0.246 0.457 22 D N -0.979 119.418 120.400 -0.005 0.000 2.271 22 D HA -0.045 4.595 4.640 0.001 0.000 0.206 22 D C 0.196 176.499 176.300 0.005 0.000 0.967 22 D CA 2.201 56.201 54.000 -0.000 0.000 0.867 22 D CB 0.904 41.703 40.800 -0.001 0.000 0.960 22 D HN 0.021 8.179 8.370 -0.011 0.205 0.509 23 A N -2.382 120.442 122.820 0.006 0.000 1.919 23 A HA 0.216 4.546 4.320 0.016 0.000 0.211 23 A C 0.075 177.672 177.584 0.022 0.000 1.310 23 A CA 0.789 52.835 52.037 0.015 0.000 0.651 23 A CB 1.344 20.353 19.000 0.016 0.000 0.996 23 A HN 0.246 8.290 8.150 0.000 0.106 0.479 24 G N -1.507 107.306 108.800 0.022 0.000 2.756 24 G HA2 -0.262 3.800 3.960 0.023 0.000 0.272 24 G HA3 -0.262 3.714 3.960 0.026 0.000 0.272 24 G C -1.185 173.745 174.900 0.050 0.000 1.128 24 G CA -0.072 45.045 45.100 0.029 0.000 1.145 24 G HN -0.241 7.957 8.290 0.015 0.100 0.545 25 T N -0.290 114.298 114.554 0.056 0.000 2.762 25 T HA 0.141 4.562 4.350 0.118 0.000 0.272 25 T C -1.173 173.577 174.700 0.083 0.000 0.982 25 T CA -2.073 60.082 62.100 0.092 0.000 1.013 25 T CB 1.613 70.539 68.868 0.097 0.000 1.309 25 T HN -0.591 7.673 8.240 0.040 0.000 0.572 26 A N 0.999 123.882 122.820 0.105 0.000 2.526 26 A HA -0.089 4.274 4.320 0.071 0.000 0.287 26 A C 1.199 178.830 177.584 0.078 0.000 1.232 26 A CA 1.014 53.103 52.037 0.086 0.000 0.900 26 A CB -0.376 18.676 19.000 0.086 0.000 1.077 26 A HN 0.304 8.534 8.150 0.134 0.000 0.535 27 E N 6.218 126.446 120.200 0.047 0.000 2.209 27 E HA -0.558 3.815 4.350 0.039 0.000 0.196 27 E C 1.755 178.371 176.600 0.026 0.000 0.993 27 E CA 3.409 59.828 56.400 0.033 0.000 0.819 27 E CB -0.384 29.325 29.700 0.015 0.000 0.745 27 E HN 0.478 8.862 8.360 0.040 0.000 0.477 28 K N -1.110 119.289 120.400 -0.002 0.000 2.173 28 K HA -0.316 3.973 4.320 -0.051 0.000 0.207 28 K C 2.388 178.944 176.600 -0.074 0.000 1.046 28 K CA 2.997 59.248 56.287 -0.060 0.000 0.929 28 K CB -0.784 31.648 32.500 -0.114 0.000 0.720 28 K HN 0.161 8.383 8.250 0.002 0.029 0.453 29 Y N -1.678 118.587 120.300 -0.057 0.000 2.220 29 Y HA -0.286 4.227 4.550 -0.062 0.000 0.291 29 Y C 1.885 177.752 175.900 -0.054 0.000 1.129 29 Y CA 3.129 61.190 58.100 -0.064 0.000 1.161 29 Y CB 0.126 38.533 38.460 -0.087 0.000 0.997 29 Y HN -0.363 7.856 8.280 0.112 0.129 0.522 30 I N 0.335 120.976 120.570 0.118 0.000 2.361 30 I HA -0.515 3.674 4.170 0.032 0.000 0.251 30 I C 1.180 177.308 176.117 0.019 0.000 1.133 30 I CA 1.691 63.015 61.300 0.041 0.000 1.413 30 I CB -0.781 37.225 38.000 0.010 0.000 1.073 30 I HN -0.054 8.125 8.210 0.116 0.100 0.424 31 K N -0.737 119.670 120.400 0.012 0.000 2.148 31 K HA -0.256 4.059 4.320 -0.009 0.000 0.204 31 K C 2.458 179.055 176.600 -0.005 0.000 1.050 31 K CA 3.091 59.374 56.287 -0.007 0.000 0.942 31 K CB -0.257 32.230 32.500 -0.022 0.000 0.724 31 K HN -0.307 7.835 8.250 0.016 0.118 0.446 32 L N -2.202 119.025 121.223 0.006 0.000 2.141 32 L HA -0.225 4.109 4.340 -0.010 0.000 0.209 32 L C 2.223 179.113 176.870 0.033 0.000 1.094 32 L CA 2.417 57.265 54.840 0.014 0.000 0.763 32 L CB 0.168 42.245 42.059 0.029 0.000 0.908 32 L HN -0.667 7.426 8.230 0.017 0.147 0.437 33 I N -3.332 117.260 120.570 0.037 0.000 2.546 33 I HA -0.232 3.955 4.170 0.029 0.000 0.255 33 I C 1.222 177.339 176.117 0.000 0.000 1.163 33 I CA 2.317 63.627 61.300 0.017 0.000 1.457 33 I CB -0.594 37.401 38.000 -0.009 0.000 1.092 33 I HN -0.535 7.575 8.210 0.045 0.127 0.434 34 A N -0.776 122.041 122.820 -0.005 0.000 2.032 34 A HA -0.350 3.960 4.320 -0.017 0.000 0.221 34 A C 0.585 178.167 177.584 -0.002 0.000 1.165 34 A CA 2.744 54.775 52.037 -0.009 0.000 0.645 34 A CB -0.876 18.118 19.000 -0.011 0.000 0.807 34 A HN -0.467 7.560 8.150 -0.002 0.122 0.453 35 N N -2.596 116.106 118.700 0.003 0.000 2.373 35 N HA -0.004 4.740 4.740 0.005 0.000 0.181 35 N C -0.224 175.296 175.510 0.016 0.000 1.082 35 N CA -0.506 52.548 53.050 0.007 0.000 0.885 35 N CB 1.463 39.953 38.487 0.005 0.000 0.977 35 N HN -0.584 7.761 8.380 0.005 0.037 0.462 36 A N 0.601 123.433 122.820 0.020 0.000 2.584 36 A HA -0.226 4.116 4.320 0.037 0.000 0.239 36 A C -0.656 176.950 177.584 0.036 0.000 1.043 36 A CA 1.106 53.162 52.037 0.033 0.000 0.756 36 A CB 0.355 19.377 19.000 0.038 0.000 0.963 36 A HN -0.186 7.771 8.150 0.016 0.203 0.511 37 K N 1.737 122.162 120.400 0.042 0.000 2.313 37 K HA -0.003 4.339 4.320 0.037 0.000 0.197 37 K C -0.295 176.339 176.600 0.056 0.000 1.061 37 K CA 0.105 56.417 56.287 0.042 0.000 0.980 37 K CB 0.671 33.192 32.500 0.034 0.000 0.888 37 K HN 0.243 8.520 8.250 0.044 0.000 0.502 38 T N -0.435 114.160 114.554 0.068 0.000 2.837 38 T HA 0.177 4.573 4.350 0.076 0.000 0.285 38 T C 0.993 175.766 174.700 0.121 0.000 0.984 38 T CA -1.017 61.133 62.100 0.084 0.000 1.049 38 T CB 1.798 70.714 68.868 0.081 0.000 0.947 38 T HN -0.692 7.586 8.240 0.064 0.000 0.472 39 V N 2.768 122.768 119.914 0.143 0.000 2.332 39 V HA -0.470 3.829 4.120 0.299 0.000 0.248 39 V C 1.685 177.963 176.094 0.306 0.000 1.055 39 V CA 3.246 65.695 62.300 0.248 0.000 1.038 39 V CB -0.597 31.340 31.823 0.192 0.000 0.651 39 V HN 0.506 8.762 8.190 0.111 0.000 0.450 40 E N 0.534 120.835 120.200 0.168 0.000 2.072 40 E HA -0.153 4.294 4.350 0.161 0.000 0.191 40 E C 2.394 179.093 176.600 0.165 0.000 0.985 40 E CA 3.670 60.157 56.400 0.146 0.000 0.801 40 E CB -0.845 28.895 29.700 0.068 0.000 0.750 40 E HN 0.473 8.895 8.360 0.119 0.009 0.452 41 G N -2.143 106.734 108.800 0.127 0.000 2.450 41 G HA2 -0.189 3.821 3.960 0.084 0.000 0.220 41 G HA3 -0.189 3.821 3.960 0.084 0.000 0.220 41 G C 1.606 176.567 174.900 0.103 0.000 1.130 41 G CA 2.049 47.208 45.100 0.099 0.000 0.760 41 G HN 0.185 8.471 8.290 0.117 0.074 0.557 42 V N 0.839 120.832 119.914 0.131 0.000 2.331 42 V HA -0.182 3.959 4.120 0.035 0.000 0.242 42 V C 1.162 177.292 176.094 0.059 0.000 1.034 42 V CA 2.390 64.732 62.300 0.069 0.000 1.027 42 V CB -0.817 31.024 31.823 0.030 0.000 0.667 42 V HN -0.565 7.603 8.190 0.172 0.125 0.457 43 W N 0.025 121.323 121.300 -0.003 0.000 2.350 43 W HA -0.262 4.391 4.660 -0.011 0.000 0.289 43 W C 2.517 179.021 176.519 -0.024 0.000 1.215 43 W CA 4.817 62.156 57.345 -0.011 0.000 1.236 43 W CB -0.055 29.401 29.460 -0.006 0.000 1.130 43 W HN -0.148 8.311 8.180 0.465 0.000 0.541 44 T N 1.532 116.198 114.554 0.188 0.000 2.812 44 T HA -0.378 4.023 4.350 0.086 0.000 0.264 44 T C 1.758 176.455 174.700 -0.005 0.000 1.042 44 T CA 4.866 67.015 62.100 0.082 0.000 1.140 44 T CB -0.074 68.833 68.868 0.066 0.000 0.870 44 T HN 0.154 8.496 8.240 0.210 0.023 0.445 45 L N 0.941 122.160 121.223 -0.008 0.000 1.989 45 L HA -0.346 4.145 4.340 -0.107 -0.215 0.211 45 L C 2.137 178.907 176.870 -0.166 0.000 1.071 45 L CA 3.212 58.011 54.840 -0.068 0.000 0.749 45 L CB -0.417 41.658 42.059 0.027 0.000 0.890 45 L HN -0.616 7.556 8.230 0.035 0.080 0.431 46 K N -2.878 117.455 120.400 -0.111 0.000 2.002 46 K HA -0.410 3.833 4.320 -0.128 0.000 0.209 46 K C 2.123 178.650 176.600 -0.122 0.000 1.048 46 K CA 3.192 59.403 56.287 -0.127 0.000 0.930 46 K CB -0.726 31.688 32.500 -0.145 0.000 0.714 46 K HN -0.619 7.582 8.250 -0.082 0.000 0.438 47 D N -0.267 120.092 120.400 -0.068 0.000 2.178 47 D HA -0.178 4.447 4.640 -0.026 0.000 0.201 47 D C 2.053 178.299 176.300 -0.089 0.000 0.980 47 D CA 2.711 56.689 54.000 -0.036 0.000 0.842 47 D CB -0.147 40.675 40.800 0.036 0.000 0.948 47 D HN -0.517 7.831 8.370 -0.037 0.000 0.472 48 E N -1.784 118.322 120.200 -0.157 0.000 2.160 48 E HA -0.340 3.926 4.350 -0.140 0.000 0.195 48 E C 1.975 178.373 176.600 -0.337 0.000 0.991 48 E CA 2.806 59.065 56.400 -0.235 0.000 0.810 48 E CB 0.074 29.587 29.700 -0.312 0.000 0.742 48 E HN 0.257 8.312 8.360 -0.145 0.218 0.466 49 I N -3.134 117.186 120.570 -0.416 0.000 2.500 49 I HA -0.286 3.567 4.170 -0.528 0.000 0.252 49 I C 1.395 177.451 176.117 -0.101 0.000 1.142 49 I CA 2.545 63.617 61.300 -0.380 0.000 1.451 49 I CB -0.087 37.714 38.000 -0.331 0.000 1.093 49 I HN -0.757 7.101 8.210 -0.384 0.122 0.430 50 K N -1.931 118.433 120.400 -0.061 0.000 2.152 50 K HA -0.204 4.142 4.320 0.044 0.000 0.206 50 K C 1.600 178.236 176.600 0.061 0.000 1.048 50 K CA 2.347 58.645 56.287 0.017 0.000 0.933 50 K CB -0.309 32.193 32.500 0.004 0.000 0.721 50 K HN -0.512 7.575 8.250 -0.103 0.101 0.447 51 T N -1.938 112.640 114.554 0.040 0.000 3.051 51 T HA -0.066 4.330 4.350 0.077 0.000 0.255 51 T C -0.256 174.554 174.700 0.183 0.000 1.085 51 T CA 0.660 62.805 62.100 0.076 0.000 1.109 51 T CB 0.920 69.807 68.868 0.032 0.000 0.921 51 T HN -0.634 7.574 8.240 -0.017 0.022 0.488 52 F N -0.975 118.944 119.950 -0.050 0.000 2.988 52 F HA -0.380 4.129 4.527 -0.030 0.000 0.287 52 F C -0.647 175.149 175.800 -0.007 0.000 0.781 52 F CA 1.034 59.020 58.000 -0.024 0.000 1.221 52 F CB -1.432 37.568 39.000 -0.000 0.000 1.392 52 F HN -0.531 7.666 8.300 0.029 0.121 0.425 53 T N -4.053 110.540 114.554 0.065 0.000 0.541 53 T HA -0.375 3.991 4.350 0.025 0.000 0.774 53 T C -1.241 173.520 174.700 0.101 0.000 0.992 53 T CA 0.978 63.110 62.100 0.053 0.000 4.077 53 T CB 0.270 69.154 68.868 0.028 0.000 2.303 53 T HN -0.580 7.629 8.240 0.015 0.040 0.398 54 V N -4.851 115.108 119.914 0.075 0.000 2.637 54 V HA 0.248 4.422 4.120 0.090 0.000 0.274 54 V C -0.947 175.181 176.094 0.057 0.000 1.004 54 V CA -0.474 61.868 62.300 0.070 0.000 0.894 54 V CB 0.767 32.619 31.823 0.049 0.000 1.046 54 V HN -0.032 8.192 8.190 0.057 0.000 0.467 55 T N 4.374 118.968 114.554 0.066 0.000 2.923 55 T HA -0.313 4.070 4.350 0.056 0.000 0.463 55 T C -0.640 174.087 174.700 0.044 0.000 0.780 55 T CA 1.268 63.398 62.100 0.051 0.000 2.436 55 T CB -0.712 68.178 68.868 0.037 0.000 1.675 55 T HN 0.263 8.554 8.240 0.086 0.000 0.598 56 E N 0.000 120.230 120.200 0.050 0.000 0.000 56 E HA 0.000 4.370 4.350 0.033 0.000 0.000 56 E CA 0.000 56.424 56.400 0.040 0.000 0.000 56 E CB 0.000 29.725 29.700 0.042 0.000 0.000 56 E HN 0.000 8.396 8.360 0.061 0.000 0.000