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 2aij_1_P DATA FIRST_RESID 69 DATA SEQUENCE CTPSR 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 69 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 69 C C 0.000 174.990 174.990 -0.000 0.000 1.270 69 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 69 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 70 T N 2.334 116.888 114.554 -0.000 0.000 2.991 70 T HA 0.561 4.911 4.350 -0.000 0.000 0.303 70 T C -2.882 171.818 174.700 -0.000 0.000 1.015 70 T CA -0.199 61.901 62.100 -0.000 0.000 1.007 70 T CB 1.852 70.720 68.868 -0.000 0.000 1.034 70 T HN 0.066 8.306 8.240 -0.000 0.000 0.446 71 P HA 0.498 4.918 4.420 -0.000 0.000 0.275 71 P C -0.413 176.887 177.300 -0.000 0.000 1.227 71 P CA -0.491 62.609 63.100 -0.000 0.000 0.781 71 P CB 0.568 32.268 31.700 -0.000 0.000 0.906 72 S N 1.102 116.802 115.700 -0.000 0.000 2.592 72 S HA 0.202 4.672 4.470 -0.000 0.000 0.271 72 S C 0.578 175.178 174.600 -0.000 0.000 1.326 72 S CA -0.646 57.554 58.200 -0.000 0.000 1.024 72 S CB 0.582 63.782 63.200 -0.000 0.000 0.921 72 S HN 0.459 8.769 8.310 -0.000 0.000 0.527 73 R N 0.000 120.500 120.500 -0.000 0.000 0.000 73 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 73 R CA 0.000 56.100 56.100 -0.000 0.000 0.000 73 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 73 R HN 0.000 8.270 8.270 -0.000 0.000 0.000