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 2qlb_1_F DATA FIRST_RESID 802 DATA SEQUENCE ESM 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 802 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 802 E C 0.000 176.600 176.600 -0.000 0.000 1.382 802 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 802 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 803 S N 0.634 116.334 115.700 -0.000 0.000 2.677 803 S HA 0.739 5.209 4.470 -0.000 0.000 0.304 803 S C -0.677 173.923 174.600 -0.000 0.000 1.108 803 S CA -0.884 57.316 58.200 -0.000 0.000 0.944 803 S CB 1.264 64.464 63.200 -0.000 0.000 1.127 803 S HN 0.402 8.712 8.310 -0.000 0.000 0.511 804 M N 0.000 119.600 119.600 -0.000 0.000 2.572 804 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 804 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 804 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 804 M HN 0.000 8.290 8.290 -0.000 0.000 0.411