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 2juc_1_A DATA FIRST_RESID 5 DATA SEQUENCE DIDERNIFFE LFDRYKLDKF STWSLQSKKI ENDPDFYKIR DDTVRESLFE DATA SEQUENCE EWCGE 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 5 D HA 0.000 4.632 4.640 -0.013 0.000 0.175 5 D C 0.000 176.296 176.300 -0.007 0.000 2.045 5 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 5 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 6 I N -3.889 116.679 120.570 -0.003 0.000 6.364 6 I HA -0.433 3.820 4.170 0.015 -0.073 0.126 6 I C -1.731 174.383 176.117 -0.005 0.000 1.442 6 I CA 1.021 62.328 61.300 0.013 0.000 2.500 6 I CB -1.310 36.716 38.000 0.044 0.000 2.730 6 I HN -0.054 8.152 8.210 -0.007 -0.001 0.290 7 D N 3.962 124.338 120.400 -0.040 0.000 1.549 7 D HA -0.097 4.519 4.640 -0.040 0.000 0.673 7 D C 0.385 176.623 176.300 -0.103 0.000 0.858 7 D CA 0.900 54.868 54.000 -0.052 0.000 1.191 7 D CB 1.046 41.826 40.800 -0.033 0.000 1.664 7 D HN -0.108 8.293 8.370 -0.062 -0.069 0.479 8 E N 0.254 120.391 120.200 -0.104 0.000 2.285 8 E HA -0.087 4.203 4.350 -0.099 0.000 0.194 8 E C 1.365 177.838 176.600 -0.213 0.000 0.997 8 E CA 2.076 58.407 56.400 -0.116 0.000 0.845 8 E CB -0.909 28.749 29.700 -0.072 0.000 0.782 8 E HN 0.445 8.758 8.360 -0.078 0.000 0.491 9 R N -2.139 118.191 120.500 -0.284 0.000 2.080 9 R HA -0.338 3.777 4.340 -0.374 0.000 0.236 9 R C 1.633 177.060 176.300 -1.456 0.000 1.137 9 R CA 3.069 58.861 56.100 -0.512 0.000 0.943 9 R CB -0.732 29.486 30.300 -0.137 0.000 0.846 9 R HN 0.001 8.214 8.270 -0.182 -0.052 0.431 10 N N -1.403 116.540 118.700 -1.262 0.000 2.443 10 N HA -0.197 3.011 4.740 -2.552 0.000 0.184 10 N C 1.375 176.457 175.510 -0.714 0.000 1.037 10 N CA 2.856 55.168 53.050 -1.230 0.000 0.896 10 N CB -0.422 37.897 38.487 -0.279 0.000 0.959 10 N HN -0.195 7.800 8.380 -0.641 0.000 0.442 11 I N -0.102 120.172 120.570 -0.494 0.000 2.208 11 I HA -0.430 3.587 4.170 -0.256 0.000 0.245 11 I C 1.787 177.668 176.117 -0.393 0.000 1.097 11 I CA 2.676 63.795 61.300 -0.301 0.000 1.363 11 I CB -1.220 36.698 38.000 -0.136 0.000 1.051 11 I HN -0.762 7.027 8.210 -0.456 0.148 0.413 12 F N 0.084 119.595 119.950 -0.730 0.000 2.098 12 F HA -0.355 3.666 4.527 -0.844 0.000 0.294 12 F C 2.245 177.280 175.800 -1.276 0.000 1.107 12 F CA 3.685 61.069 58.000 -1.027 0.000 1.234 12 F CB -0.351 38.026 39.000 -1.039 0.000 1.002 12 F HN -0.028 7.946 8.300 -0.342 0.122 0.472 13 F N -3.252 116.254 119.950 -0.741 0.000 2.082 13 F HA -0.495 2.173 4.527 -3.098 0.000 0.298 13 F C 2.207 177.190 175.800 -1.361 0.000 1.091 13 F CA 0.788 57.874 58.000 -1.525 0.000 1.230 13 F CB -2.125 36.334 39.000 -0.902 0.000 0.983 13 F HN -0.580 7.823 8.300 0.172 0.000 0.485 14 E N -0.385 119.550 120.200 -0.442 0.000 2.031 14 E HA -0.280 3.973 4.350 -0.162 0.000 0.193 14 E C 2.671 179.122 176.600 -0.247 0.000 0.994 14 E CA 2.859 59.103 56.400 -0.260 0.000 0.800 14 E CB -0.486 29.099 29.700 -0.192 0.000 0.752 14 E HN -0.449 7.595 8.360 -0.381 0.087 0.447 15 L N -1.339 119.690 121.223 -0.324 0.000 2.127 15 L HA -0.344 3.906 4.340 -0.150 0.000 0.211 15 L C 2.510 179.389 176.870 0.016 0.000 1.089 15 L CA 2.944 57.655 54.840 -0.214 0.000 0.757 15 L CB -0.560 41.258 42.059 -0.402 0.000 0.899 15 L HN 0.378 8.191 8.230 -0.424 0.162 0.434 16 F N -1.355 118.428 119.950 -0.278 0.000 2.293 16 F HA -0.196 4.378 4.527 0.077 0.000 0.297 16 F C 1.865 177.711 175.800 0.076 0.000 1.089 16 F CA 0.547 58.443 58.000 -0.174 0.000 1.377 16 F CB -0.896 37.726 39.000 -0.631 0.000 1.051 16 F HN 0.475 8.353 8.300 -0.374 0.199 0.511 17 D N -0.322 120.144 120.400 0.110 0.000 2.183 17 D HA -0.152 4.831 4.640 0.571 0.000 0.205 17 D C 2.696 179.090 176.300 0.156 0.000 0.962 17 D CA 3.360 57.568 54.000 0.347 0.000 0.849 17 D CB 0.208 41.214 40.800 0.345 0.000 0.978 17 D HN 0.564 8.577 8.370 -0.262 0.200 0.488 18 R N -0.324 120.189 120.500 0.021 0.000 2.133 18 R HA -0.278 3.985 4.340 -0.128 0.000 0.247 18 R C 1.334 177.485 176.300 -0.249 0.000 1.151 18 R CA 2.924 58.937 56.100 -0.146 0.000 0.971 18 R CB -0.018 30.137 30.300 -0.242 0.000 0.866 18 R HN 0.204 8.289 8.270 -0.011 0.178 0.447 19 Y N -5.912 114.429 120.300 0.068 0.000 2.584 19 Y HA 0.082 4.653 4.550 0.034 0.000 0.254 19 Y C -2.040 173.917 175.900 0.095 0.000 1.177 19 Y CA -0.575 57.559 58.100 0.056 0.000 1.216 19 Y CB -0.027 38.447 38.460 0.023 0.000 1.172 19 Y HN -0.773 7.607 8.280 0.205 0.022 0.529 20 K N -1.520 119.029 120.400 0.248 0.000 4.814 20 K HA -0.413 4.119 4.320 0.313 -0.024 0.295 20 K C -0.528 176.215 176.600 0.238 0.000 0.828 20 K CA 0.902 57.336 56.287 0.246 0.000 0.895 20 K CB -2.838 29.757 32.500 0.158 0.000 1.810 20 K HN -0.088 8.037 8.250 0.209 0.250 0.418 21 L N -0.805 120.610 121.223 0.320 0.000 2.540 21 L HA -0.038 4.389 4.340 0.146 0.000 0.215 21 L C 0.143 177.108 176.870 0.158 0.000 1.204 21 L CA -0.424 54.548 54.840 0.221 0.000 0.841 21 L CB 1.129 43.342 42.059 0.257 0.000 1.420 21 L HN 0.392 8.911 8.230 0.481 0.000 0.519 22 D N -0.363 120.111 120.400 0.124 0.000 2.453 22 D HA 0.110 4.802 4.640 0.086 0.000 0.238 22 D C -0.836 175.517 176.300 0.088 0.000 1.088 22 D CA -0.895 53.170 54.000 0.109 0.000 0.854 22 D CB 0.769 41.642 40.800 0.121 0.000 1.076 22 D HN 0.205 8.646 8.370 0.117 0.000 0.533 23 K N 3.424 123.705 120.400 -0.197 0.000 2.525 23 K HA -0.156 3.812 4.320 -0.586 0.000 0.192 23 K C -0.028 175.905 176.600 -1.113 0.000 1.029 23 K CA 1.544 57.352 56.287 -0.797 0.000 1.029 23 K CB -0.301 31.496 32.500 -1.171 0.000 0.814 23 K HN 0.462 8.602 8.250 -0.183 0.000 0.503 24 F N -2.967 116.828 119.950 -0.259 0.000 2.549 24 F HA 0.013 4.414 4.527 -0.209 0.000 0.275 24 F C 1.322 177.151 175.800 0.047 0.000 0.990 24 F CA 1.347 59.262 58.000 -0.141 0.000 1.274 24 F CB 0.902 39.822 39.000 -0.134 0.000 1.064 24 F HN -0.523 7.959 8.300 0.083 -0.132 0.715 25 S N 0.271 116.129 115.700 0.265 0.000 2.444 25 S HA -0.230 4.332 4.470 0.153 0.000 0.225 25 S C 0.264 174.988 174.600 0.207 0.000 1.042 25 S CA 2.897 61.209 58.200 0.187 0.000 1.132 25 S CB 0.535 63.813 63.200 0.131 0.000 1.099 25 S HN 0.197 9.136 8.310 0.264 -0.470 0.417 26 T N -3.334 111.356 114.554 0.227 0.000 2.896 26 T HA 0.205 4.699 4.350 0.240 0.000 0.297 26 T C -0.830 174.016 174.700 0.244 0.000 1.108 26 T CA -2.071 60.154 62.100 0.208 0.000 1.004 26 T CB 2.214 71.129 68.868 0.078 0.000 1.159 26 T HN -0.656 7.712 8.240 0.213 0.000 0.499 27 W N 3.136 124.362 121.300 -0.123 0.000 2.408 27 W HA -0.240 3.444 4.660 -1.627 0.000 0.311 27 W C 0.094 176.360 176.519 -0.421 0.000 1.190 27 W CA 2.357 59.292 57.345 -0.684 0.000 1.321 27 W CB 0.147 29.253 29.460 -0.591 0.000 1.143 27 W HN 0.309 8.638 8.180 0.248 0.000 0.501 28 S N -0.119 115.248 115.700 -0.554 0.000 2.425 28 S HA -0.120 3.622 4.470 -1.309 -0.058 0.225 28 S C 1.943 176.268 174.600 -0.459 0.000 1.024 28 S CA 1.825 59.584 58.200 -0.736 0.000 0.951 28 S CB -0.332 62.594 63.200 -0.456 0.000 0.796 28 S HN -0.117 8.105 8.310 -0.147 0.000 0.498 29 L N -0.138 120.939 121.223 -0.243 0.000 2.137 29 L HA -0.290 3.950 4.340 -0.167 0.000 0.213 29 L C 0.337 177.076 176.870 -0.218 0.000 1.085 29 L CA 2.410 57.147 54.840 -0.172 0.000 0.760 29 L CB -0.351 41.664 42.059 -0.074 0.000 0.893 29 L HN -0.080 8.051 8.230 -0.164 0.000 0.434 30 Q N -4.723 114.916 119.800 -0.268 0.000 2.089 30 Q HA -0.194 4.031 4.340 -0.192 0.000 0.195 30 Q C 1.779 177.456 176.000 -0.538 0.000 0.963 30 Q CA 2.058 57.688 55.803 -0.288 0.000 0.834 30 Q CB 0.104 28.762 28.738 -0.133 0.000 0.906 30 Q HN -0.109 7.943 8.270 -0.289 0.045 0.452 31 S N -0.506 114.643 115.700 -0.918 0.000 2.377 31 S HA -0.165 3.624 4.470 -1.134 0.000 0.223 31 S C 1.735 175.666 174.600 -1.115 0.000 1.030 31 S CA 2.757 60.197 58.200 -1.267 0.000 0.970 31 S CB 0.306 62.314 63.200 -1.987 0.000 0.830 31 S HN 0.236 7.751 8.310 -1.000 0.195 0.473 32 K N -0.016 119.969 120.400 -0.691 0.000 2.519 32 K HA -0.212 3.876 4.320 -0.386 0.000 0.196 32 K C 1.582 177.934 176.600 -0.413 0.000 1.041 32 K CA 2.247 58.276 56.287 -0.430 0.000 0.954 32 K CB -0.507 31.845 32.500 -0.247 0.000 0.774 32 K HN 0.317 8.021 8.250 -0.659 0.151 0.480 33 K N -1.297 118.814 120.400 -0.481 0.000 2.168 33 K HA -0.064 4.067 4.320 -0.316 0.000 0.201 33 K C 1.396 177.687 176.600 -0.515 0.000 1.049 33 K CA 2.082 58.130 56.287 -0.398 0.000 0.974 33 K CB 0.838 33.153 32.500 -0.310 0.000 0.792 33 K HN -0.708 7.061 8.250 -0.577 0.135 0.463 34 I N -5.185 114.997 120.570 -0.648 0.000 3.684 34 I HA 0.263 4.156 4.170 -0.685 -0.134 0.304 34 I C 0.520 176.185 176.117 -0.754 0.000 1.278 34 I CA 0.649 61.551 61.300 -0.663 0.000 1.272 34 I CB 0.626 38.362 38.000 -0.439 0.000 1.029 34 I HN -0.430 7.271 8.210 -0.700 0.088 0.458 35 E N 1.347 121.009 120.200 -0.897 0.000 2.017 35 E HA -0.542 3.274 4.350 -0.890 0.000 0.220 35 E C 1.225 177.672 176.600 -0.254 0.000 1.032 35 E CA 3.499 59.532 56.400 -0.613 0.000 0.888 35 E CB -0.360 29.153 29.700 -0.312 0.000 0.801 35 E HN -0.157 7.591 8.360 -0.853 0.100 0.503 36 N N -2.891 115.725 118.700 -0.140 0.000 2.247 36 N HA -0.278 4.556 4.740 0.156 0.000 0.189 36 N C -0.944 174.561 175.510 -0.008 0.000 1.009 36 N CA 1.660 54.711 53.050 0.002 0.000 0.872 36 N CB 0.257 38.733 38.487 -0.020 0.000 0.980 36 N HN 0.196 8.476 8.380 -0.168 0.000 0.436 37 D N -1.498 118.814 120.400 -0.147 0.000 2.458 37 D HA 0.000 4.622 4.640 -0.031 0.000 0.243 37 D C -0.624 175.651 176.300 -0.042 0.000 1.146 37 D CA -0.347 53.594 54.000 -0.099 0.000 0.877 37 D CB 0.341 41.028 40.800 -0.188 0.000 1.176 37 D HN -0.854 7.228 8.370 -0.255 0.135 0.461 38 P HA -0.200 4.481 4.420 0.434 0.000 0.226 38 P C -0.213 177.136 177.300 0.082 0.000 1.146 38 P CA 1.509 64.721 63.100 0.186 0.000 0.773 38 P CB 0.124 31.900 31.700 0.128 0.000 0.772 39 D N -2.615 117.757 120.400 -0.046 0.000 2.249 39 D HA -0.132 4.418 4.640 -0.149 0.000 0.205 39 D C 2.008 178.109 176.300 -0.331 0.000 0.962 39 D CA 3.265 57.155 54.000 -0.183 0.000 0.860 39 D CB -0.211 40.469 40.800 -0.201 0.000 0.955 39 D HN 0.088 8.342 8.370 -0.042 0.091 0.505 40 F N 2.135 121.820 119.950 -0.442 0.000 2.269 40 F HA -0.346 4.015 4.527 -0.277 0.000 0.301 40 F C -0.232 175.516 175.800 -0.087 0.000 1.082 40 F CA 2.407 60.203 58.000 -0.339 0.000 1.360 40 F CB 0.079 38.799 39.000 -0.466 0.000 1.041 40 F HN -0.406 7.811 8.300 -0.139 0.000 0.512 41 Y N -7.804 112.602 120.300 0.177 0.000 2.470 41 Y HA 0.034 4.628 4.550 0.074 0.000 0.284 41 Y C 0.259 176.222 175.900 0.104 0.000 1.188 41 Y CA -0.727 57.436 58.100 0.104 0.000 1.269 41 Y CB -1.573 36.928 38.460 0.069 0.000 1.094 41 Y HN -0.800 7.280 8.280 -0.088 0.148 0.518 42 K N -2.015 118.511 120.400 0.210 0.000 2.103 42 K HA -0.192 4.199 4.320 0.118 0.000 0.207 42 K C 0.117 176.873 176.600 0.259 0.000 1.048 42 K CA 1.140 57.538 56.287 0.184 0.000 0.930 42 K CB 0.481 33.028 32.500 0.078 0.000 0.716 42 K HN -0.223 7.869 8.250 0.089 0.212 0.444 43 I N -1.331 119.468 120.570 0.381 0.000 2.433 43 I HA 0.133 4.356 4.170 0.088 0.000 0.292 43 I C 0.043 176.215 176.117 0.092 0.000 1.001 43 I CA -2.875 58.507 61.300 0.136 0.000 1.119 43 I CB 1.145 39.080 38.000 -0.109 0.000 1.289 43 I HN -0.771 7.832 8.210 0.663 0.005 0.438 44 R N 6.003 126.530 120.500 0.045 0.000 2.299 44 R HA -0.107 4.283 4.340 0.084 0.000 0.197 44 R C -1.318 174.974 176.300 -0.013 0.000 0.971 44 R CA 0.605 56.727 56.100 0.036 0.000 1.030 44 R CB -0.098 30.215 30.300 0.021 0.000 0.932 44 R HN 0.445 8.732 8.270 0.029 0.000 0.477 45 D N 1.364 121.733 120.400 -0.052 0.000 2.411 45 D HA 0.027 4.633 4.640 -0.056 0.000 0.225 45 D C -0.707 175.520 176.300 -0.121 0.000 1.156 45 D CA -0.016 53.937 54.000 -0.079 0.000 0.874 45 D CB -0.234 40.513 40.800 -0.089 0.000 1.034 45 D HN -0.230 8.048 8.370 -0.055 0.059 0.502 46 D N 3.069 123.411 120.400 -0.097 0.000 2.219 46 D HA -0.290 4.259 4.640 -0.152 0.000 0.205 46 D C 0.939 177.171 176.300 -0.113 0.000 0.970 46 D CA 3.062 57.002 54.000 -0.101 0.000 0.851 46 D CB 0.447 41.224 40.800 -0.038 0.000 0.943 46 D HN -0.068 8.263 8.370 -0.065 0.000 0.488 47 T N -2.131 112.358 114.554 -0.109 0.000 3.051 47 T HA -0.212 4.216 4.350 -0.148 -0.167 0.269 47 T C 0.854 175.457 174.700 -0.162 0.000 1.127 47 T CA 3.078 65.100 62.100 -0.129 0.000 1.107 47 T CB -0.328 68.489 68.868 -0.085 0.000 0.898 47 T HN 0.221 8.388 8.240 -0.084 0.022 0.517 48 V N -1.123 118.686 119.914 -0.175 0.000 3.085 48 V HA -0.153 3.882 4.120 -0.143 0.000 0.245 48 V C 0.592 176.539 176.094 -0.246 0.000 1.114 48 V CA 1.828 64.016 62.300 -0.187 0.000 1.108 48 V CB 0.425 32.137 31.823 -0.186 0.000 0.798 48 V HN -0.521 7.377 8.190 -0.170 0.190 0.471 49 R N -0.177 120.145 120.500 -0.297 0.000 2.094 49 R HA -0.416 3.532 4.340 -0.654 0.000 0.239 49 R C 2.325 178.605 176.300 -0.033 0.000 1.137 49 R CA 4.096 60.078 56.100 -0.196 0.000 0.943 49 R CB -0.086 30.325 30.300 0.185 0.000 0.850 49 R HN -0.620 7.397 8.270 -0.259 0.098 0.433 50 E N -3.513 116.196 120.200 -0.819 0.000 2.230 50 E HA -0.126 2.897 4.350 -2.212 0.000 0.192 50 E C 1.891 178.222 176.600 -0.450 0.000 0.987 50 E CA 1.867 57.194 56.400 -1.788 0.000 0.841 50 E CB -1.043 26.716 29.700 -3.234 0.000 0.783 50 E HN -0.577 7.383 8.360 -0.667 0.000 0.481 51 S N -0.309 115.249 115.700 -0.237 0.000 2.500 51 S HA -0.195 4.598 4.470 0.007 -0.319 0.239 51 S C 1.130 175.847 174.600 0.195 0.000 0.989 51 S CA 2.452 60.647 58.200 -0.008 0.000 0.951 51 S CB -0.585 62.590 63.200 -0.042 0.000 0.759 51 S HN 0.057 8.167 8.310 -0.333 0.000 0.523 52 L N 1.530 122.978 121.223 0.375 0.000 2.084 52 L HA -0.097 4.675 4.340 0.721 0.000 0.202 52 L C 1.079 178.453 176.870 0.839 0.000 1.074 52 L CA 1.919 57.217 54.840 0.764 0.000 0.757 52 L CB -0.579 41.959 42.059 0.799 0.000 0.918 52 L HN -0.563 7.685 8.230 0.264 0.140 0.444 53 F N 0.357 120.770 119.950 0.772 0.000 2.115 53 F HA -0.563 4.496 4.527 0.887 0.000 0.300 53 F C 1.322 177.171 175.800 0.081 0.000 1.092 53 F CA 3.911 62.233 58.000 0.537 0.000 1.245 53 F CB 0.007 39.246 39.000 0.398 0.000 0.995 53 F HN -0.742 8.321 8.300 1.271 0.000 0.481 54 E N -2.358 117.764 120.200 -0.130 0.000 2.106 54 E HA -0.356 3.506 4.350 -0.814 0.000 0.192 54 E C 2.559 178.956 176.600 -0.337 0.000 0.984 54 E CA 2.650 58.813 56.400 -0.395 0.000 0.806 54 E CB -0.476 29.165 29.700 -0.097 0.000 0.750 54 E HN -0.496 8.067 8.360 0.361 0.014 0.458 55 E N 0.651 120.733 120.200 -0.196 0.000 2.028 55 E HA -0.257 3.985 4.350 -0.179 0.000 0.190 55 E C 2.211 178.552 176.600 -0.431 0.000 0.984 55 E CA 2.594 58.852 56.400 -0.236 0.000 0.800 55 E CB -0.179 29.471 29.700 -0.084 0.000 0.758 55 E HN -0.737 7.512 8.360 -0.048 0.082 0.448 56 W N 0.975 121.679 121.300 -0.993 0.000 2.364 56 W HA -0.291 3.778 4.660 -0.985 0.000 0.281 56 W C 2.310 178.547 176.519 -0.469 0.000 1.219 56 W CA 3.655 60.407 57.345 -0.987 0.000 1.220 56 W CB -0.139 28.648 29.460 -1.122 0.000 1.127 56 W HN 0.507 8.237 8.180 -0.750 0.000 0.556 57 C N -2.647 116.166 119.300 -0.812 0.000 2.413 57 C HA -0.259 3.416 4.460 -1.310 0.000 0.276 57 C C 0.933 175.552 174.990 -0.619 0.000 1.248 57 C CA 2.204 60.566 59.018 -1.094 0.000 1.742 57 C CB -0.034 26.785 27.740 -1.536 0.000 2.017 57 C HN -0.444 7.244 8.230 -0.646 0.155 0.481 58 G N 0.401 108.964 108.800 -0.395 0.000 4.716 58 G HA2 0.176 4.078 3.960 -0.096 0.000 0.282 58 G HA3 0.176 4.090 3.960 -0.076 0.000 0.282 58 G C -0.882 173.940 174.900 -0.129 0.000 1.173 58 G CA -0.795 44.212 45.100 -0.154 0.000 0.913 58 G HN -0.542 7.481 8.290 -0.434 0.006 0.566 59 E N 0.000 120.100 120.200 -0.167 0.000 2.725 59 E HA 0.000 4.314 4.350 -0.060 0.000 0.291 59 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 59 E CB 0.000 29.635 29.700 -0.109 0.000 0.812 59 E HN 0.000 8.051 8.360 -0.260 0.153 0.440