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 2jyi_1_A DATA FIRST_RESID 1147 DATA SEQUENCE KKGRRSRRCG QCPGCQVPED CGVCTNCLDK PKFGGRNIKK QCCKMRKCQN DATA SEQUENCE LQWMPSK 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 1147 K HA 0.000 4.314 4.320 -0.009 0.000 0.191 1147 K C 0.000 176.589 176.600 -0.018 0.000 0.988 1147 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 1147 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 1148 K N 0.760 121.151 120.400 -0.014 0.000 3.117 1148 K HA -0.253 4.061 4.320 -0.011 0.000 0.269 1148 K C -0.882 175.708 176.600 -0.018 0.000 1.098 1148 K CA 0.083 56.361 56.287 -0.016 0.000 0.785 1148 K CB -0.686 31.802 32.500 -0.020 0.000 1.242 1148 K HN 0.575 8.819 8.250 -0.010 0.000 0.491 1149 G N -2.507 106.285 108.800 -0.012 0.000 2.390 1149 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.202 1149 G HA3 -0.235 3.715 3.960 -0.016 0.000 0.202 1149 G C -1.121 173.775 174.900 -0.007 0.000 1.210 1149 G CA -0.566 44.529 45.100 -0.009 0.000 1.271 1149 G HN -0.305 7.965 8.290 -0.008 0.015 0.543 1150 R N -0.566 119.925 120.500 -0.016 0.000 2.496 1150 R HA -0.273 4.048 4.340 -0.032 0.000 0.326 1150 R C -0.211 176.114 176.300 0.040 0.000 1.032 1150 R CA 0.205 56.300 56.100 -0.008 0.000 0.827 1150 R CB -0.192 30.094 30.300 -0.022 0.000 2.368 1150 R HN 0.230 8.484 8.270 -0.028 0.000 0.490 1151 R N 1.839 122.387 120.500 0.079 0.000 2.195 1151 R HA 0.058 4.438 4.340 0.066 0.000 0.197 1151 R C -0.426 175.957 176.300 0.137 0.000 0.990 1151 R CA 0.267 56.422 56.100 0.093 0.000 1.048 1151 R CB 0.527 30.878 30.300 0.085 0.000 0.997 1151 R HN 0.217 8.541 8.270 0.089 0.000 0.502 1152 S N -0.584 115.265 115.700 0.249 0.000 3.385 1152 S HA -0.285 4.563 4.470 0.630 0.000 0.613 1152 S C -1.118 173.564 174.600 0.137 0.000 0.653 1152 S CA 1.104 59.496 58.200 0.319 0.000 1.401 1152 S CB -0.406 62.940 63.200 0.242 0.000 1.031 1152 S HN -0.069 8.412 8.310 0.286 0.000 0.883 1153 R N 4.840 125.372 120.500 0.054 0.000 2.221 1153 R HA 0.111 4.455 4.340 0.006 0.000 0.327 1153 R C -0.513 175.726 176.300 -0.103 0.000 1.033 1153 R CA -0.580 55.502 56.100 -0.030 0.000 0.887 1153 R CB 1.063 31.337 30.300 -0.043 0.000 1.057 1153 R HN 0.062 8.364 8.270 0.053 0.000 0.455 1154 R N 4.262 124.727 120.500 -0.058 0.000 2.438 1154 R HA 0.028 4.315 4.340 -0.089 0.000 0.287 1154 R C 0.962 177.215 176.300 -0.078 0.000 1.077 1154 R CA -0.026 56.034 56.100 -0.067 0.000 1.034 1154 R CB 0.459 30.739 30.300 -0.032 0.000 0.993 1154 R HN 0.389 8.643 8.270 -0.028 0.000 0.459 1155 C N -0.572 118.673 119.300 -0.092 0.000 2.432 1155 C HA -0.100 4.305 4.460 -0.092 0.000 0.277 1155 C C 0.995 175.953 174.990 -0.053 0.000 1.249 1155 C CA 0.371 59.340 59.018 -0.082 0.000 1.725 1155 C CB -0.377 27.311 27.740 -0.087 0.000 2.028 1155 C HN 0.454 8.623 8.230 -0.100 0.000 0.477 1156 G N 2.637 111.413 108.800 -0.042 0.000 2.176 1156 G HA2 -0.280 3.666 3.960 -0.023 0.000 0.253 1156 G HA3 -0.280 3.664 3.960 -0.026 0.000 0.253 1156 G C -0.737 174.148 174.900 -0.025 0.000 0.979 1156 G CA 0.655 45.738 45.100 -0.028 0.000 0.641 1156 G HN 0.068 8.332 8.290 -0.044 0.000 0.530 1157 Q N -2.686 117.096 119.800 -0.029 0.000 2.127 1157 Q HA 0.180 4.508 4.340 -0.020 0.000 0.222 1157 Q C -0.103 175.883 176.000 -0.024 0.000 0.794 1157 Q CA -1.058 54.730 55.803 -0.024 0.000 1.010 1157 Q CB 0.937 29.660 28.738 -0.026 0.000 1.170 1157 Q HN -0.507 7.677 8.270 -0.037 0.064 0.479 1158 C N -0.705 118.579 119.300 -0.027 0.000 2.358 1158 C HA 0.661 5.108 4.460 -0.022 0.000 0.354 1158 C C -0.996 173.984 174.990 -0.017 0.000 1.183 1158 C CA -3.061 55.942 59.018 -0.024 0.000 2.150 1158 C CB 1.459 29.180 27.740 -0.031 0.000 2.361 1158 C HN -0.455 7.758 8.230 -0.029 0.000 0.535 1159 P HA -0.265 4.150 4.420 -0.007 0.000 0.217 1159 P C 0.714 178.010 177.300 -0.006 0.000 1.151 1159 P CA 3.291 66.386 63.100 -0.009 0.000 0.849 1159 P CB 0.022 31.718 31.700 -0.008 0.000 0.787 1160 G N -3.508 105.287 108.800 -0.008 0.000 2.404 1160 G HA2 -0.194 3.941 3.960 0.000 0.000 0.215 1160 G HA3 -0.194 3.947 3.960 -0.006 -0.184 0.215 1160 G C 1.639 176.536 174.900 -0.004 0.000 1.174 1160 G CA 1.486 46.583 45.100 -0.004 0.000 0.780 1160 G HN -0.441 7.821 8.290 -0.012 0.022 0.537 1161 C N -0.544 118.749 119.300 -0.011 0.000 2.448 1161 C HA -0.119 4.337 4.460 -0.006 0.000 0.280 1161 C C 1.235 176.220 174.990 -0.007 0.000 1.398 1161 C CA 1.446 60.457 59.018 -0.011 0.000 1.774 1161 C CB -1.754 25.974 27.740 -0.021 0.000 1.888 1161 C HN -0.689 7.532 8.230 -0.016 0.000 0.519 1162 Q N -2.954 116.842 119.800 -0.007 0.000 2.424 1162 Q HA -0.038 4.299 4.340 -0.005 0.000 0.204 1162 Q C -0.081 175.920 176.000 0.000 0.000 0.933 1162 Q CA 0.381 56.181 55.803 -0.004 0.000 0.929 1162 Q CB 0.823 29.557 28.738 -0.006 0.000 1.037 1162 Q HN -0.192 7.938 8.270 -0.009 0.134 0.511 1163 V N 3.230 123.146 119.914 0.003 0.000 2.434 1163 V HA -0.123 4.002 4.120 0.008 0.000 0.281 1163 V C -0.927 175.174 176.094 0.012 0.000 1.005 1163 V CA -0.714 61.591 62.300 0.009 0.000 1.089 1163 V CB -0.225 31.605 31.823 0.012 0.000 0.978 1163 V HN -0.728 7.293 8.190 0.002 0.169 0.474 1164 P HA -0.088 4.338 4.420 0.010 0.000 0.216 1164 P C -0.862 176.451 177.300 0.021 0.000 1.150 1164 P CA 1.169 64.278 63.100 0.014 0.000 0.837 1164 P CB 0.380 32.087 31.700 0.012 0.000 0.786 1165 E N -3.839 116.379 120.200 0.030 0.000 2.429 1165 E HA 0.066 4.442 4.350 0.044 0.000 0.276 1165 E C -2.257 174.381 176.600 0.064 0.000 0.953 1165 E CA -1.811 54.617 56.400 0.047 0.000 0.787 1165 E CB 1.779 31.510 29.700 0.052 0.000 1.307 1165 E HN -0.626 7.750 8.360 0.027 0.000 0.458 1166 D N -0.326 120.136 120.400 0.104 0.000 2.443 1166 D HA -0.062 4.632 4.640 0.089 0.000 0.239 1166 D C 1.148 177.506 176.300 0.097 0.000 1.136 1166 D CA 0.336 54.414 54.000 0.130 0.000 0.879 1166 D CB 0.576 41.529 40.800 0.256 0.000 1.195 1166 D HN 0.147 8.584 8.370 0.112 0.000 0.443 1167 C N -0.064 119.255 119.300 0.032 0.000 2.413 1167 C HA -0.206 4.253 4.460 -0.001 0.000 0.277 1167 C C 1.523 176.463 174.990 -0.083 0.000 1.265 1167 C CA 0.427 59.434 59.018 -0.018 0.000 1.752 1167 C CB -0.217 27.502 27.740 -0.035 0.000 1.998 1167 C HN 0.385 8.633 8.230 0.031 0.000 0.489 1168 G N 1.301 109.977 108.800 -0.207 0.000 2.176 1168 G HA2 -0.304 2.855 3.960 -1.334 0.000 0.253 1168 G HA3 -0.304 3.408 3.960 -0.413 0.000 0.253 1168 G C -0.579 174.002 174.900 -0.531 0.000 0.979 1168 G CA 0.771 45.506 45.100 -0.607 0.000 0.641 1168 G HN 0.019 8.213 8.290 -0.141 0.012 0.530 1169 V N -6.081 113.663 119.914 -0.283 0.000 3.432 1169 V HA 0.414 4.395 4.120 -0.232 0.000 0.298 1169 V C -0.166 175.844 176.094 -0.140 0.000 1.464 1169 V CA -1.445 60.736 62.300 -0.198 0.000 1.046 1169 V CB 1.542 33.291 31.823 -0.123 0.000 0.887 1169 V HN -0.812 7.184 8.190 -0.206 0.070 0.441 1170 C N 0.978 120.202 119.300 -0.127 0.000 2.604 1170 C HA 0.256 4.681 4.460 -0.058 0.000 0.396 1170 C C 1.648 176.601 174.990 -0.061 0.000 1.282 1170 C CA -1.184 57.791 59.018 -0.071 0.000 2.292 1170 C CB 1.822 29.537 27.740 -0.042 0.000 2.633 1170 C HN -0.544 7.595 8.230 -0.152 0.000 0.620 1171 T N 2.856 117.389 114.554 -0.034 0.000 2.822 1171 T HA -0.394 3.941 4.350 -0.025 0.000 0.270 1171 T C 1.443 176.142 174.700 -0.002 0.000 1.064 1171 T CA 4.342 66.430 62.100 -0.019 0.000 1.131 1171 T CB -0.133 68.729 68.868 -0.009 0.000 0.858 1171 T HN 0.404 8.626 8.240 -0.029 0.000 0.483 1172 N N -1.836 116.867 118.700 0.005 0.000 2.409 1172 N HA -0.084 4.676 4.740 0.033 0.000 0.179 1172 N C 0.521 176.067 175.510 0.060 0.000 1.032 1172 N CA 2.244 55.313 53.050 0.031 0.000 0.898 1172 N CB -0.710 37.797 38.487 0.033 0.000 0.971 1172 N HN -0.067 8.277 8.380 -0.003 0.033 0.441 1173 C N -0.441 118.876 119.300 0.030 0.000 2.500 1173 C HA -0.131 4.478 4.460 0.248 0.000 0.279 1173 C C 2.445 177.488 174.990 0.089 0.000 1.288 1173 C CA 2.972 62.028 59.018 0.064 0.000 1.710 1173 C CB -0.644 26.967 27.740 -0.215 0.000 2.052 1173 C HN 0.017 8.067 8.230 -0.018 0.169 0.488 1174 L N -1.931 119.274 121.223 -0.031 0.000 2.191 1174 L HA -0.329 4.012 4.340 0.002 0.000 0.212 1174 L C 1.814 178.727 176.870 0.072 0.000 1.103 1174 L CA 2.614 57.456 54.840 0.004 0.000 0.769 1174 L CB -1.109 40.931 42.059 -0.031 0.000 0.908 1174 L HN -0.011 8.179 8.230 -0.068 0.000 0.438 1175 D N -2.099 118.342 120.400 0.068 0.000 2.317 1175 D HA -0.135 4.537 4.640 0.052 0.000 0.211 1175 D C -0.680 175.671 176.300 0.086 0.000 0.966 1175 D CA 1.141 55.179 54.000 0.064 0.000 0.876 1175 D CB 0.471 41.298 40.800 0.045 0.000 0.927 1175 D HN -0.577 7.797 8.370 0.055 0.029 0.519 1176 K N -0.060 120.423 120.400 0.138 0.000 2.350 1176 K HA 0.234 4.823 4.320 0.078 -0.222 0.279 1176 K C -0.787 175.871 176.600 0.097 0.000 1.027 1176 K CA -2.181 54.181 56.287 0.125 0.000 0.969 1176 K CB 0.184 32.794 32.500 0.183 0.000 0.954 1176 K HN -0.675 7.511 8.250 0.175 0.169 0.474 1177 P HA -0.182 4.410 4.420 0.029 -0.154 0.217 1177 P C 1.561 178.845 177.300 -0.027 0.000 1.150 1177 P CA 2.264 65.371 63.100 0.012 0.000 0.832 1177 P CB 0.235 31.932 31.700 -0.005 0.000 0.787 1178 K N -2.128 118.207 120.400 -0.108 0.000 2.281 1178 K HA -0.171 4.040 4.320 -0.181 0.000 0.203 1178 K C 0.292 176.695 176.600 -0.328 0.000 1.046 1178 K CA 2.160 58.292 56.287 -0.259 0.000 0.938 1178 K CB -0.289 31.964 32.500 -0.412 0.000 0.737 1178 K HN 0.161 8.338 8.250 -0.093 0.017 0.458 1179 F N -1.727 118.225 119.950 0.003 0.000 2.750 1179 F HA 0.147 4.675 4.527 0.002 0.000 0.297 1179 F C -0.323 175.478 175.800 0.002 0.000 1.138 1179 F CA -1.711 56.290 58.000 0.002 0.000 1.346 1179 F CB -0.070 38.931 39.000 0.002 0.000 0.965 1179 F HN -0.616 7.536 8.300 0.036 0.170 0.514 1180 G N -1.111 107.764 108.800 0.124 0.000 2.176 1180 G HA2 -0.379 3.612 3.960 0.052 0.000 0.253 1180 G HA3 -0.379 3.635 3.960 0.090 0.000 0.253 1180 G C -0.104 174.838 174.900 0.070 0.000 0.979 1180 G CA 0.092 45.242 45.100 0.083 0.000 0.641 1180 G HN -0.050 8.113 8.290 0.062 0.164 0.530 1181 G N 0.272 109.124 108.800 0.087 0.000 2.624 1181 G HA2 0.127 4.120 3.960 0.055 0.000 0.217 1181 G HA3 0.127 4.428 3.960 0.078 -0.294 0.217 1181 G C -0.963 173.961 174.900 0.042 0.000 1.506 1181 G CA -0.691 44.448 45.100 0.065 0.000 1.072 1181 G HN -0.302 7.990 8.290 0.119 0.069 0.568 1182 R N -2.713 117.809 120.500 0.036 0.000 2.478 1182 R HA 0.046 4.397 4.340 0.019 0.000 0.377 1182 R C -0.784 175.530 176.300 0.022 0.000 0.853 1182 R CA -0.362 55.752 56.100 0.024 0.000 1.113 1182 R CB 2.199 32.511 30.300 0.019 0.000 1.725 1182 R HN -0.265 8.030 8.270 0.042 0.000 0.524 1183 N N -1.206 117.512 118.700 0.030 0.000 2.707 1183 N HA -0.311 4.498 4.740 0.034 -0.049 0.253 1183 N C 0.567 176.090 175.510 0.021 0.000 0.998 1183 N CA 1.378 54.445 53.050 0.028 0.000 0.751 1183 N CB -1.311 37.189 38.487 0.023 0.000 0.920 1183 N HN 0.650 8.955 8.380 0.040 0.099 0.539 1184 I N -3.471 117.111 120.570 0.021 0.000 3.564 1184 I HA -0.129 4.050 4.170 0.014 0.000 0.294 1184 I C 0.709 176.835 176.117 0.016 0.000 1.289 1184 I CA 1.452 62.762 61.300 0.016 0.000 1.325 1184 I CB -0.383 37.626 38.000 0.015 0.000 1.039 1184 I HN -0.518 7.852 8.210 0.024 -0.145 0.474 1185 K N -2.037 118.374 120.400 0.019 0.000 2.665 1185 K HA 0.122 4.451 4.320 0.015 0.000 0.194 1185 K C -1.248 175.364 176.600 0.020 0.000 1.135 1185 K CA -0.581 55.717 56.287 0.018 0.000 1.089 1185 K CB 0.606 33.117 32.500 0.017 0.000 0.817 1185 K HN -0.285 8.006 8.250 0.022 -0.027 0.506 1186 K N -1.249 119.164 120.400 0.022 0.000 2.128 1186 K HA -0.453 3.881 4.320 0.024 0.000 0.209 1186 K C -1.190 175.427 176.600 0.029 0.000 1.577 1186 K CA 1.632 57.933 56.287 0.024 0.000 0.659 1186 K CB -1.464 31.048 32.500 0.021 0.000 0.684 1186 K HN -0.629 7.633 8.250 0.020 0.000 0.906 1187 Q N -2.760 117.058 119.800 0.030 0.000 3.177 1187 Q HA -0.310 4.051 4.340 0.034 0.000 0.038 1187 Q C -1.703 174.321 176.000 0.039 0.000 1.678 1187 Q CA 0.689 56.512 55.803 0.033 0.000 0.268 1187 Q CB -0.129 28.627 28.738 0.030 0.000 0.584 1187 Q HN 0.259 8.546 8.270 0.028 0.000 0.322 1188 C N -0.977 118.347 119.300 0.041 0.000 2.590 1188 C HA 0.064 4.556 4.460 0.053 0.000 0.354 1188 C C 0.395 175.416 174.990 0.051 0.000 1.622 1188 C CA -1.601 57.445 59.018 0.047 0.000 2.050 1188 C CB 1.007 28.772 27.740 0.042 0.000 1.960 1188 C HN 0.248 8.502 8.230 0.039 0.000 0.550 1189 C N 1.408 120.746 119.300 0.063 0.000 2.419 1189 C HA -0.184 4.315 4.460 0.065 0.000 0.398 1189 C C 2.064 177.076 174.990 0.036 0.000 1.498 1189 C CA 1.162 60.216 59.018 0.060 0.000 1.494 1189 C CB -0.666 27.117 27.740 0.073 0.000 2.485 1189 C HN 0.349 8.620 8.230 0.068 0.000 0.608 1190 K N 9.315 129.729 120.400 0.025 0.000 2.209 1190 K HA -0.329 4.003 4.320 0.019 0.000 0.204 1190 K C 0.843 177.449 176.600 0.011 0.000 1.048 1190 K CA 2.923 59.219 56.287 0.015 0.000 0.940 1190 K CB 0.089 32.593 32.500 0.007 0.000 0.729 1190 K HN 0.137 8.401 8.250 0.023 0.000 0.451 1191 M N -3.399 116.208 119.600 0.011 0.000 2.506 1191 M HA -0.120 4.362 4.480 0.003 0.000 0.260 1191 M C 0.841 177.147 176.300 0.011 0.000 1.104 1191 M CA 0.544 55.849 55.300 0.008 0.000 1.112 1191 M CB -0.236 32.367 32.600 0.004 0.000 1.401 1191 M HN -0.660 7.600 8.290 0.014 0.038 0.473 1192 R N -3.271 117.240 120.500 0.018 0.000 2.427 1192 R HA 0.020 4.505 4.340 0.011 -0.137 0.262 1192 R C -1.283 175.024 176.300 0.012 0.000 0.943 1192 R CA -0.899 55.211 56.100 0.016 0.000 1.081 1192 R CB 0.445 30.760 30.300 0.024 0.000 1.166 1192 R HN -0.717 7.402 8.270 0.023 0.165 0.534 1193 K N 1.146 121.553 120.400 0.012 0.000 2.447 1193 K HA -0.103 4.226 4.320 0.016 0.000 0.281 1193 K C -0.219 176.380 176.600 -0.000 0.000 1.031 1193 K CA -0.252 56.042 56.287 0.011 0.000 1.019 1193 K CB 0.065 32.573 32.500 0.015 0.000 0.918 1193 K HN -0.748 7.437 8.250 0.013 0.072 0.476 1194 C N 6.952 126.248 119.300 -0.008 0.000 2.632 1194 C HA 0.046 4.489 4.460 -0.028 0.000 0.415 1194 C C 1.226 176.196 174.990 -0.032 0.000 1.332 1194 C CA -0.241 58.760 59.018 -0.029 0.000 1.874 1194 C CB -0.524 27.186 27.740 -0.051 0.000 2.596 1194 C HN 0.506 8.735 8.230 -0.001 0.000 0.590 1195 Q N 6.698 126.476 119.800 -0.037 0.000 2.360 1195 Q HA 0.037 4.364 4.340 -0.021 0.000 0.202 1195 Q C -0.011 175.957 176.000 -0.052 0.000 0.915 1195 Q CA 0.474 56.258 55.803 -0.032 0.000 0.943 1195 Q CB 0.533 29.257 28.738 -0.023 0.000 1.064 1195 Q HN 0.349 8.597 8.270 -0.037 0.000 0.511 1196 N N -0.058 118.591 118.700 -0.085 0.000 2.711 1196 N HA 0.106 4.781 4.740 -0.109 0.000 0.263 1196 N C -1.726 173.655 175.510 -0.216 0.000 1.667 1196 N CA 0.335 53.312 53.050 -0.122 0.000 0.785 1196 N CB 1.492 39.922 38.487 -0.096 0.000 1.231 1196 N HN -0.551 7.720 8.380 -0.087 0.058 0.503 1197 L N 1.225 122.273 121.223 -0.292 0.000 2.485 1197 L HA -0.154 3.921 4.340 -0.441 0.000 0.275 1197 L C -0.522 175.809 176.870 -0.899 0.000 1.207 1197 L CA 1.132 55.634 54.840 -0.563 0.000 0.855 1197 L CB 0.460 42.180 42.059 -0.565 0.000 1.114 1197 L HN 0.156 8.261 8.230 -0.208 0.000 0.485 1198 Q N 2.558 121.759 119.800 -1.000 0.000 2.413 1198 Q HA 0.341 4.257 4.340 -0.706 0.000 0.276 1198 Q C -1.681 173.733 176.000 -0.976 0.000 1.099 1198 Q CA -0.947 54.369 55.803 -0.812 0.000 0.814 1198 Q CB 3.752 32.276 28.738 -0.357 0.000 1.379 1198 Q HN -0.111 7.658 8.270 -0.834 0.000 0.436 1199 W N -1.129 120.172 121.300 0.002 0.000 3.137 1199 W HA 0.325 4.986 4.660 0.002 0.000 0.324 1199 W C -1.069 175.451 176.519 0.001 0.000 1.253 1199 W CA -0.641 56.705 57.345 0.002 0.000 1.183 1199 W CB 1.577 31.038 29.460 0.002 0.000 1.424 1199 W HN 0.134 8.265 8.180 -0.083 0.000 0.566 1200 M N 3.109 122.850 119.600 0.235 0.000 2.180 1200 M HA 0.245 4.787 4.480 0.104 0.000 0.358 1200 M C -1.885 174.484 176.300 0.114 0.000 1.233 1200 M CA -2.178 53.200 55.300 0.130 0.000 1.114 1200 M CB 0.297 32.951 32.600 0.090 0.000 1.594 1200 M HN -0.077 8.373 8.290 0.266 0.000 0.467 1201 P HA -0.101 4.360 4.420 0.069 0.000 0.257 1201 P C -0.960 176.365 177.300 0.041 0.000 1.189 1201 P CA 0.448 63.585 63.100 0.061 0.000 0.780 1201 P CB -0.175 31.553 31.700 0.047 0.000 0.772 1202 S N 0.780 116.498 115.700 0.030 0.000 3.795 1202 S HA -0.296 4.175 4.470 0.001 0.000 0.682 1202 S C 0.003 174.614 174.600 0.018 0.000 1.792 1202 S CA 0.138 58.346 58.200 0.013 0.000 1.892 1202 S CB 0.383 63.590 63.200 0.010 0.000 0.343 1202 S HN 0.195 8.523 8.310 0.031 0.000 1.341 1203 K N 0.000 120.405 120.400 0.008 0.000 2.780 1203 K HA 0.000 4.331 4.320 0.018 0.000 0.191 1203 K CA 0.000 56.293 56.287 0.011 0.000 0.838 1203 K CB 0.000 32.501 32.500 0.002 0.000 1.064 1203 K HN 0.000 8.251 8.250 0.001 0.000 0.543