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 1lvm_1_E DATA FIRST_RESID 230 DATA SEQUENCE EATQLMN 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 230 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 230 E C 0.000 176.600 176.600 -0.000 0.000 1.382 230 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 230 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 231 A N 2.470 125.290 122.820 -0.000 0.000 2.492 231 A HA 0.304 4.624 4.320 -0.000 0.000 0.254 231 A C 0.095 177.679 177.584 -0.000 0.000 1.091 231 A CA 0.363 52.400 52.037 -0.000 0.000 0.768 231 A CB 0.242 19.242 19.000 -0.000 0.000 1.028 231 A HN 0.436 8.586 8.150 -0.000 0.000 0.498 232 T N 4.412 118.966 114.554 -0.000 0.000 2.752 232 T HA 0.167 4.517 4.350 -0.000 0.000 0.295 232 T C 0.169 174.869 174.700 -0.000 0.000 0.923 232 T CA 0.027 62.127 62.100 -0.000 0.000 1.112 232 T CB 0.173 69.041 68.868 -0.000 0.000 0.884 232 T HN 0.619 8.859 8.240 -0.000 0.000 0.525 233 Q N 3.871 123.671 119.800 -0.000 0.000 2.296 233 Q HA 0.271 4.611 4.340 -0.000 0.000 0.263 233 Q C 0.361 176.361 176.000 -0.000 0.000 1.026 233 Q CA -0.060 55.743 55.803 -0.000 0.000 0.912 233 Q CB 0.697 29.435 28.738 -0.000 0.000 1.198 233 Q HN 0.624 8.894 8.270 -0.000 0.000 0.407 234 L N 2.291 123.514 121.223 -0.000 0.000 2.476 234 L HA 0.106 4.446 4.340 -0.000 0.000 0.255 234 L C 2.009 178.879 176.870 -0.000 0.000 1.218 234 L CA -0.188 54.652 54.840 -0.000 0.000 0.819 234 L CB 0.144 42.203 42.059 -0.000 0.000 1.119 234 L HN 0.663 8.893 8.230 -0.000 0.000 0.485 235 M N 0.012 119.612 119.600 -0.000 0.000 2.394 235 M HA 0.117 4.597 4.480 -0.000 0.000 0.264 235 M C 0.793 177.093 176.300 -0.000 0.000 1.073 235 M CA 1.101 56.401 55.300 -0.000 0.000 1.111 235 M CB -1.086 31.514 32.600 -0.000 0.000 1.401 235 M HN 0.839 9.129 8.290 -0.000 0.000 0.448 236 N N 0.000 118.700 118.700 -0.000 0.000 1.763 236 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 236 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 236 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 236 N HN 0.000 8.380 8.380 -0.000 0.000 0.667