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 2acm_1_A DATA FIRST_RESID 1041 DATA SEQUENCE SFFFLSFHIS NLQFNSSLED PSTDYYQELQ RDISEMFLQI YKQGGFLGLS DATA SEQUENCE NIKFRPG 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 1041 S HA 0.000 4.314 4.470 -0.260 0.000 0.327 1041 S C 0.000 174.166 174.600 -0.724 0.000 1.055 1041 S CA 0.000 57.956 58.200 -0.407 0.000 1.107 1041 S CB 0.000 63.033 63.200 -0.278 0.000 0.593 1042 F N 1.135 120.831 119.950 -0.423 0.000 2.522 1042 F HA 0.258 4.676 4.527 -0.182 0.000 0.324 1042 F C -0.454 174.855 175.800 -0.818 0.000 1.077 1042 F CA -0.156 57.588 58.000 -0.427 0.000 0.944 1042 F CB 1.379 40.151 39.000 -0.380 0.000 1.175 1042 F HN -0.047 8.133 8.300 -0.201 0.000 0.468 1043 F N 0.548 120.345 119.950 -0.254 0.000 2.577 1043 F HA 0.181 4.523 4.527 -0.309 0.000 0.318 1043 F C -0.597 174.949 175.800 -0.424 0.000 1.065 1043 F CA -1.070 56.750 58.000 -0.300 0.000 0.929 1043 F CB 2.413 41.353 39.000 -0.100 0.000 1.237 1043 F HN -0.010 8.377 8.300 0.146 0.000 0.468 1044 F N 2.168 122.278 119.950 0.267 0.000 2.391 1044 F HA 0.208 4.846 4.527 0.185 0.000 0.359 1044 F C -0.678 175.252 175.800 0.217 0.000 1.122 1044 F CA -0.630 57.488 58.000 0.197 0.000 1.120 1044 F CB 0.346 39.425 39.000 0.131 0.000 1.142 1044 F HN -0.098 8.408 8.300 0.344 0.000 0.483 1045 L N 6.249 127.685 121.223 0.354 0.000 2.322 1045 L HA 0.360 4.891 4.340 0.318 0.000 0.281 1045 L C -0.862 176.234 176.870 0.378 0.000 1.014 1045 L CA -0.207 54.840 54.840 0.345 0.000 0.815 1045 L CB 0.979 43.247 42.059 0.348 0.000 1.247 1045 L HN 0.205 8.627 8.230 0.320 0.000 0.421 1046 S N 3.709 119.635 115.700 0.377 0.000 2.541 1046 S HA 0.266 4.894 4.470 0.263 0.000 0.280 1046 S C -0.816 174.067 174.600 0.471 0.000 1.112 1046 S CA -0.402 57.991 58.200 0.322 0.000 0.925 1046 S CB 1.581 64.887 63.200 0.176 0.000 1.067 1046 S HN 0.168 8.683 8.310 0.343 0.000 0.479 1047 F N 0.097 120.082 119.950 0.059 0.000 2.741 1047 F HA 0.161 4.871 4.527 0.306 0.000 0.311 1047 F C -1.973 173.852 175.800 0.041 0.000 1.149 1047 F CA -1.092 57.005 58.000 0.161 0.000 0.930 1047 F CB 1.531 40.621 39.000 0.150 0.000 1.312 1047 F HN -0.123 8.035 8.300 -0.237 0.000 0.450 1048 H N 0.533 119.613 119.070 0.018 0.000 2.524 1048 H HA 0.404 4.796 4.556 -0.272 0.000 0.353 1048 H C -0.953 174.404 175.328 0.047 0.000 1.136 1048 H CA -0.643 55.351 56.048 -0.091 0.000 1.193 1048 H CB 2.415 32.157 29.762 -0.034 0.000 1.558 1048 H HN -0.124 8.496 8.280 0.567 0.000 0.515 1049 I N 3.150 123.776 120.570 0.094 0.000 2.569 1049 I HA 0.106 4.399 4.170 0.204 0.000 0.296 1049 I C -0.018 176.175 176.117 0.127 0.000 1.028 1049 I CA -0.608 60.783 61.300 0.152 0.000 1.082 1049 I CB 2.189 40.287 38.000 0.162 0.000 1.264 1049 I HN 0.195 8.385 8.210 -0.033 0.000 0.429 1050 S N 5.183 120.959 115.700 0.126 0.000 2.505 1050 S HA 0.021 4.553 4.470 0.102 0.000 0.216 1050 S C 0.651 175.313 174.600 0.102 0.000 1.018 1050 S CA 0.970 59.232 58.200 0.104 0.000 0.911 1050 S CB 0.436 63.687 63.200 0.085 0.000 0.818 1050 S HN 0.190 8.581 8.310 0.133 0.000 0.497 1051 N N 0.963 119.731 118.700 0.112 0.000 2.289 1051 N HA -0.122 4.672 4.740 0.090 0.000 0.184 1051 N C -0.772 174.811 175.510 0.121 0.000 1.016 1051 N CA 0.920 54.034 53.050 0.107 0.000 0.872 1051 N CB 0.262 38.816 38.487 0.110 0.000 0.973 1051 N HN -0.062 8.391 8.380 0.122 0.000 0.433 1052 L N -6.315 114.994 121.223 0.144 0.000 2.354 1052 L HA 0.345 4.783 4.340 0.162 0.000 0.264 1052 L C -1.393 175.581 176.870 0.174 0.000 1.008 1052 L CA -0.798 54.146 54.840 0.174 0.000 0.819 1052 L CB 2.088 44.280 42.059 0.222 0.000 1.339 1052 L HN -0.830 7.457 8.230 0.145 0.029 0.420 1053 Q N -0.848 119.055 119.800 0.171 0.000 2.215 1053 Q HA 0.201 4.649 4.340 0.179 0.000 0.256 1053 Q C -0.446 175.695 176.000 0.234 0.000 0.972 1053 Q CA -1.350 54.558 55.803 0.175 0.000 0.889 1053 Q CB 1.368 30.177 28.738 0.118 0.000 1.281 1053 Q HN -0.164 8.203 8.270 0.161 0.000 0.456 1054 F N 1.723 121.734 119.950 0.102 0.000 2.495 1054 F HA -0.091 4.539 4.527 0.171 0.000 0.365 1054 F C -1.149 174.714 175.800 0.105 0.000 1.090 1054 F CA 0.949 59.021 58.000 0.121 0.000 1.235 1054 F CB 0.615 39.668 39.000 0.088 0.000 1.119 1054 F HN 0.194 8.702 8.300 0.347 0.000 0.562 1055 N N 5.336 123.571 118.700 -0.774 0.000 2.265 1055 N HA 0.064 4.599 4.740 -0.342 0.000 0.300 1055 N C -0.054 175.017 175.510 -0.732 0.000 1.148 1055 N CA -1.133 51.595 53.050 -0.536 0.000 0.772 1055 N CB 3.264 41.593 38.487 -0.264 0.000 1.434 1055 N HN -0.132 7.657 8.380 -0.986 0.000 0.481 1056 S N 1.581 117.061 115.700 -0.366 0.000 2.383 1056 S HA -0.264 4.079 4.470 -0.213 0.000 0.229 1056 S C 1.871 176.362 174.600 -0.182 0.000 1.030 1056 S CA 2.754 60.818 58.200 -0.227 0.000 1.002 1056 S CB -0.068 63.070 63.200 -0.104 0.000 0.829 1056 S HN 0.431 8.590 8.310 -0.252 0.000 0.467 1057 S N 0.688 116.297 115.700 -0.152 0.000 2.383 1057 S HA -0.256 4.185 4.470 -0.048 0.000 0.229 1057 S C 1.382 175.979 174.600 -0.006 0.000 1.030 1057 S CA 3.621 61.790 58.200 -0.052 0.000 1.002 1057 S CB -0.286 62.916 63.200 0.003 0.000 0.829 1057 S HN 0.248 8.437 8.310 -0.177 0.015 0.467 1058 L N -1.997 119.191 121.223 -0.059 0.000 2.478 1058 L HA -0.110 4.407 4.340 0.294 0.000 0.223 1058 L C -0.332 176.620 176.870 0.136 0.000 1.140 1058 L CA 0.945 55.834 54.840 0.082 0.000 0.842 1058 L CB -0.099 41.985 42.059 0.043 0.000 0.953 1058 L HN -0.577 7.410 8.230 -0.200 0.124 0.452 1059 E N -2.704 117.480 120.200 -0.026 0.000 2.403 1059 E HA -0.056 4.570 4.350 0.459 0.000 0.188 1059 E C -1.133 175.488 176.600 0.034 0.000 1.056 1059 E CA -0.379 56.139 56.400 0.196 0.000 0.892 1059 E CB 0.705 30.532 29.700 0.212 0.000 1.049 1059 E HN -0.576 7.524 8.360 -0.185 0.150 0.465 1060 D N -2.174 118.166 120.400 -0.100 0.000 2.633 1060 D HA 0.152 4.669 4.640 -0.206 0.000 0.198 1060 D C -2.134 173.907 176.300 -0.432 0.000 1.273 1060 D CA -1.124 52.749 54.000 -0.210 0.000 0.830 1060 D CB 2.278 43.011 40.800 -0.112 0.000 1.771 1060 D HN -0.726 7.460 8.370 -0.093 0.127 0.547 1061 P HA 0.039 3.591 4.420 -1.447 0.000 0.247 1061 P C -0.599 176.528 177.300 -0.288 0.000 1.225 1061 P CA 0.576 63.148 63.100 -0.881 0.000 0.768 1061 P CB 0.316 31.525 31.700 -0.817 0.000 1.020 1062 S N -2.874 112.709 115.700 -0.195 0.000 2.607 1062 S HA -0.080 4.344 4.470 -0.076 0.000 0.224 1062 S C 0.344 174.918 174.600 -0.044 0.000 0.969 1062 S CA 0.620 58.765 58.200 -0.092 0.000 0.927 1062 S CB -0.147 63.007 63.200 -0.076 0.000 0.772 1062 S HN -0.115 7.935 8.310 -0.225 0.124 0.533 1063 T N -1.490 113.049 114.554 -0.025 0.000 2.885 1063 T HA 0.218 4.582 4.350 0.023 0.000 0.285 1063 T C 0.119 174.875 174.700 0.093 0.000 1.019 1063 T CA -1.814 60.309 62.100 0.038 0.000 1.010 1063 T CB 3.413 72.313 68.868 0.053 0.000 1.022 1063 T HN -0.835 7.263 8.240 -0.068 0.102 0.466 1064 D N 4.882 125.335 120.400 0.088 0.000 2.178 1064 D HA -0.208 4.473 4.640 0.068 0.000 0.202 1064 D C 1.783 178.149 176.300 0.111 0.000 0.974 1064 D CA 3.283 57.334 54.000 0.086 0.000 0.841 1064 D CB -0.455 40.385 40.800 0.067 0.000 0.953 1064 D HN 0.627 9.038 8.370 0.069 0.000 0.478 1065 Y N 0.674 120.976 120.300 0.004 0.000 2.181 1065 Y HA -0.369 4.164 4.550 -0.027 0.000 0.288 1065 Y C 1.251 177.125 175.900 -0.044 0.000 1.146 1065 Y CA 3.306 61.395 58.100 -0.020 0.000 1.164 1065 Y CB -0.222 38.222 38.460 -0.026 0.000 0.982 1065 Y HN -0.045 8.367 8.280 0.255 0.021 0.515 1066 Y N -1.084 119.147 120.300 -0.116 0.000 2.145 1066 Y HA -0.532 3.765 4.550 -0.421 0.000 0.286 1066 Y C 1.776 177.512 175.900 -0.274 0.000 1.145 1066 Y CA 3.893 61.829 58.100 -0.274 0.000 1.148 1066 Y CB 0.037 38.384 38.460 -0.188 0.000 0.981 1066 Y HN -0.737 7.696 8.280 0.260 0.003 0.507 1067 Q N -1.321 118.543 119.800 0.108 0.000 2.084 1067 Q HA -0.401 4.138 4.340 0.061 -0.162 0.202 1067 Q C 2.943 178.862 176.000 -0.136 0.000 0.978 1067 Q CA 3.163 58.982 55.803 0.027 0.000 0.844 1067 Q CB 0.053 28.843 28.738 0.087 0.000 0.898 1067 Q HN -0.371 8.032 8.270 0.221 0.000 0.426 1068 E N -0.334 119.783 120.200 -0.139 0.000 2.072 1068 E HA -0.314 3.975 4.350 -0.101 0.000 0.191 1068 E C 2.302 178.754 176.600 -0.246 0.000 0.985 1068 E CA 3.019 59.329 56.400 -0.150 0.000 0.801 1068 E CB 0.030 29.667 29.700 -0.104 0.000 0.750 1068 E HN 0.298 8.485 8.360 -0.097 0.114 0.452 1069 L N 0.870 121.844 121.223 -0.414 0.000 2.013 1069 L HA -0.371 3.759 4.340 -0.350 0.000 0.212 1069 L C 1.732 178.397 176.870 -0.341 0.000 1.073 1069 L CA 3.505 58.077 54.840 -0.447 0.000 0.753 1069 L CB -0.289 41.367 42.059 -0.673 0.000 0.890 1069 L HN 0.278 8.111 8.230 -0.475 0.111 0.432 1070 Q N -2.107 117.414 119.800 -0.465 0.000 2.077 1070 Q HA -0.460 3.711 4.340 -0.282 0.000 0.206 1070 Q C 2.627 178.520 176.000 -0.178 0.000 0.989 1070 Q CA 3.536 59.141 55.803 -0.330 0.000 0.853 1070 Q CB -0.426 28.098 28.738 -0.357 0.000 0.907 1070 Q HN -0.102 7.790 8.270 -0.630 0.000 0.418 1071 R N -1.194 119.216 120.500 -0.150 0.000 2.073 1071 R HA -0.315 3.993 4.340 -0.053 0.000 0.234 1071 R C 2.469 178.730 176.300 -0.064 0.000 1.134 1071 R CA 2.749 58.801 56.100 -0.080 0.000 0.952 1071 R CB -0.651 29.611 30.300 -0.062 0.000 0.850 1071 R HN -0.552 7.528 8.270 -0.184 0.080 0.433 1072 D N 0.631 120.983 120.400 -0.081 0.000 2.117 1072 D HA -0.202 4.423 4.640 -0.025 0.000 0.197 1072 D C 2.633 178.923 176.300 -0.016 0.000 0.987 1072 D CA 3.505 57.479 54.000 -0.043 0.000 0.829 1072 D CB -0.533 40.235 40.800 -0.054 0.000 0.961 1072 D HN 0.370 8.480 8.370 -0.120 0.188 0.460 1073 I N 0.098 120.640 120.570 -0.048 0.000 2.252 1073 I HA -0.508 3.696 4.170 0.057 0.000 0.245 1073 I C 1.831 177.844 176.117 -0.173 0.000 1.102 1073 I CA 4.405 65.659 61.300 -0.077 0.000 1.385 1073 I CB -0.112 37.814 38.000 -0.123 0.000 1.064 1073 I HN 0.384 8.473 8.210 -0.082 0.072 0.414 1074 S N -0.108 115.504 115.700 -0.147 0.000 2.382 1074 S HA -0.333 4.094 4.470 -0.072 0.000 0.228 1074 S C 2.426 177.043 174.600 0.028 0.000 1.027 1074 S CA 3.717 61.889 58.200 -0.047 0.000 0.991 1074 S CB -0.687 62.519 63.200 0.010 0.000 0.823 1074 S HN 0.433 8.477 8.310 -0.127 0.190 0.469 1075 E N 1.008 121.216 120.200 0.014 0.000 2.047 1075 E HA -0.323 4.033 4.350 0.011 0.000 0.191 1075 E C 2.459 179.076 176.600 0.028 0.000 0.987 1075 E CA 2.584 58.993 56.400 0.016 0.000 0.799 1075 E CB -0.258 29.447 29.700 0.007 0.000 0.752 1075 E HN 0.411 8.557 8.360 -0.007 0.210 0.449 1076 M N -0.174 119.473 119.600 0.078 0.000 2.159 1076 M HA -0.371 4.130 4.480 0.034 0.000 0.263 1076 M C 2.232 178.610 176.300 0.130 0.000 1.063 1076 M CA 3.698 59.062 55.300 0.105 0.000 1.110 1076 M CB 0.061 32.761 32.600 0.167 0.000 1.374 1076 M HN 0.081 8.304 8.290 0.074 0.111 0.411 1077 F N -0.989 118.876 119.950 -0.142 0.000 2.134 1077 F HA -0.303 4.149 4.527 -0.126 0.000 0.299 1077 F C 1.965 177.511 175.800 -0.423 0.000 1.097 1077 F CA 2.774 60.656 58.000 -0.198 0.000 1.264 1077 F CB -0.781 38.146 39.000 -0.121 0.000 1.001 1077 F HN 0.319 8.771 8.300 0.451 0.118 0.479 1078 L N -2.714 118.334 121.223 -0.293 0.000 2.189 1078 L HA -0.368 3.591 4.340 -0.636 0.000 0.214 1078 L C 1.799 178.548 176.870 -0.201 0.000 1.097 1078 L CA 3.069 57.698 54.840 -0.351 0.000 0.764 1078 L CB -1.171 40.800 42.059 -0.146 0.000 0.900 1078 L HN -0.247 7.903 8.230 -0.134 0.000 0.436 1079 Q N -3.484 116.220 119.800 -0.161 0.000 2.137 1079 Q HA -0.186 4.086 4.340 -0.113 0.000 0.198 1079 Q C 2.721 178.587 176.000 -0.222 0.000 0.960 1079 Q CA 1.920 57.635 55.803 -0.147 0.000 0.847 1079 Q CB -0.359 28.312 28.738 -0.112 0.000 0.915 1079 Q HN -0.568 7.463 8.270 -0.131 0.160 0.448 1080 I N -0.787 119.573 120.570 -0.349 0.000 2.286 1080 I HA -0.282 3.621 4.170 -0.444 0.000 0.245 1080 I C 1.301 177.028 176.117 -0.650 0.000 1.104 1080 I CA 2.923 63.877 61.300 -0.576 0.000 1.397 1080 I CB 0.585 38.045 38.000 -0.900 0.000 1.072 1080 I HN -0.543 7.371 8.210 -0.325 0.101 0.417 1081 Y N -4.778 115.362 120.300 -0.266 0.000 2.493 1081 Y HA 0.108 4.593 4.550 -0.108 0.000 0.275 1081 Y C 0.237 176.083 175.900 -0.091 0.000 1.183 1081 Y CA -0.961 57.048 58.100 -0.152 0.000 1.258 1081 Y CB -1.216 37.206 38.460 -0.063 0.000 1.108 1081 Y HN -0.116 7.943 8.280 -0.367 0.000 0.521 1082 K N -1.011 119.368 120.400 -0.034 0.000 2.385 1082 K HA -0.385 3.939 4.320 0.007 0.000 0.202 1082 K C 0.870 177.487 176.600 0.029 0.000 1.044 1082 K CA 2.334 58.616 56.287 -0.008 0.000 0.933 1082 K CB -1.097 31.377 32.500 -0.043 0.000 0.744 1082 K HN -0.343 7.762 8.250 -0.121 0.072 0.479 1083 Q N -3.725 116.099 119.800 0.040 0.000 2.268 1083 Q HA -0.267 4.082 4.340 0.015 0.000 0.210 1083 Q C 1.316 177.351 176.000 0.058 0.000 0.988 1083 Q CA 1.276 57.104 55.803 0.042 0.000 0.883 1083 Q CB -0.026 28.744 28.738 0.053 0.000 0.911 1083 Q HN -0.275 7.907 8.270 0.032 0.108 0.430 1084 G N -3.244 105.613 108.800 0.096 0.000 2.259 1084 G HA2 -0.254 3.767 3.960 0.102 0.000 0.217 1084 G HA3 -0.254 3.742 3.960 0.060 0.000 0.217 1084 G C 0.354 175.315 174.900 0.101 0.000 1.001 1084 G CA 0.080 45.234 45.100 0.091 0.000 0.627 1084 G HN 0.204 8.524 8.290 0.130 0.047 0.501 1085 G N 0.756 109.614 108.800 0.097 0.000 2.462 1085 G HA2 -0.245 3.723 3.960 0.013 0.000 0.220 1085 G HA3 -0.245 3.737 3.960 0.037 0.000 0.220 1085 G C 0.207 175.130 174.900 0.038 0.000 1.121 1085 G CA 0.130 45.259 45.100 0.048 0.000 0.758 1085 G HN 0.073 8.348 8.290 0.103 0.077 0.559 1086 F N 0.103 120.030 119.950 -0.039 0.000 2.563 1086 F HA -0.288 4.145 4.527 -0.157 0.000 0.363 1086 F C -0.433 175.342 175.800 -0.042 0.000 1.123 1086 F CA 0.913 58.873 58.000 -0.066 0.000 1.307 1086 F CB 1.271 40.283 39.000 0.021 0.000 1.115 1086 F HN -0.665 7.792 8.300 0.319 0.035 0.592 1087 L N 3.072 124.010 121.223 -0.474 0.000 2.663 1087 L HA 0.245 4.548 4.340 -0.062 0.000 0.218 1087 L C 0.218 176.964 176.870 -0.206 0.000 1.043 1087 L CA -0.131 54.569 54.840 -0.235 0.000 0.876 1087 L CB 0.987 42.897 42.059 -0.249 0.000 1.263 1087 L HN -0.055 7.528 8.230 -1.079 0.000 0.486 1088 G N -2.067 106.432 108.800 -0.501 0.000 2.316 1088 G HA2 0.000 4.012 3.960 0.086 0.000 0.296 1088 G HA3 0.000 3.930 3.960 -0.051 0.000 0.296 1088 G C -2.138 172.641 174.900 -0.201 0.000 1.399 1088 G CA -0.325 44.672 45.100 -0.171 0.000 0.833 1088 G HN -0.635 7.091 8.290 -0.940 0.000 0.565 1089 L N 1.325 122.555 121.223 0.012 0.000 2.295 1089 L HA 0.403 4.747 4.340 0.007 0.000 0.285 1089 L C -0.090 176.804 176.870 0.039 0.000 1.035 1089 L CA -0.601 54.258 54.840 0.032 0.000 0.806 1089 L CB 0.010 42.100 42.059 0.053 0.000 1.214 1089 L HN 0.240 8.514 8.230 0.074 0.000 0.426 1090 S N 2.954 118.683 115.700 0.050 0.000 2.564 1090 S HA 0.070 4.566 4.470 0.043 0.000 0.274 1090 S C -0.135 174.496 174.600 0.052 0.000 1.124 1090 S CA -0.328 57.898 58.200 0.043 0.000 0.869 1090 S CB 2.480 65.694 63.200 0.023 0.000 1.105 1090 S HN 0.195 8.539 8.310 0.057 0.000 0.472 1091 N N 0.045 118.776 118.700 0.051 0.000 2.727 1091 N HA -0.270 4.510 4.740 0.067 0.000 0.251 1091 N C -1.395 174.191 175.510 0.127 0.000 1.040 1091 N CA 0.660 53.752 53.050 0.071 0.000 0.712 1091 N CB -0.750 37.764 38.487 0.045 0.000 0.912 1091 N HN 0.327 8.731 8.380 0.041 0.000 0.545 1092 I N -1.140 119.525 120.570 0.159 0.000 2.575 1092 I HA -0.069 4.235 4.170 0.224 0.000 0.285 1092 I C -0.414 175.888 176.117 0.308 0.000 1.085 1092 I CA 0.685 62.125 61.300 0.233 0.000 1.403 1092 I CB 0.520 38.649 38.000 0.215 0.000 1.409 1092 I HN -0.132 8.163 8.210 0.141 0.000 0.557 1093 K N 4.723 125.339 120.400 0.360 0.000 2.525 1093 K HA 0.188 4.755 4.320 0.412 0.000 0.254 1093 K C -1.526 175.351 176.600 0.462 0.000 0.934 1093 K CA -0.776 55.732 56.287 0.368 0.000 0.802 1093 K CB 2.395 35.008 32.500 0.188 0.000 1.295 1093 K HN -0.020 8.428 8.250 0.331 0.000 0.433 1094 F N 0.509 120.547 119.950 0.146 0.000 2.556 1094 F HA 0.208 4.725 4.527 -0.016 0.000 0.327 1094 F C -0.126 175.682 175.800 0.014 0.000 1.059 1094 F CA -0.741 57.321 58.000 0.103 0.000 0.953 1094 F CB 2.196 41.364 39.000 0.280 0.000 1.227 1094 F HN 0.125 8.786 8.300 0.602 0.000 0.478 1095 R N 1.433 121.864 120.500 -0.116 0.000 2.663 1095 R HA 0.346 4.376 4.340 -0.517 0.000 0.267 1095 R C -2.843 173.033 176.300 -0.707 0.000 1.038 1095 R CA -2.195 53.646 56.100 -0.432 0.000 0.886 1095 R CB 2.992 33.120 30.300 -0.285 0.000 1.249 1095 R HN 0.136 8.271 8.270 -0.226 0.000 0.463 1096 P HA -0.027 4.032 4.420 -0.601 0.000 0.269 1096 P C -1.218 175.914 177.300 -0.280 0.000 1.209 1096 P CA -0.022 62.679 63.100 -0.664 0.000 0.776 1096 P CB 0.760 32.146 31.700 -0.525 0.000 0.876 1097 G N 0.000 108.731 108.800 -0.115 0.000 5.446 1097 G HA2 0.000 nan 3.960 nan 0.000 0.244 1097 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 1097 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 1097 G HN 0.000 8.258 8.290 -0.053 0.000 0.925