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 2ap2_1_F DATA FIRST_RESID 123 DATA SEQUENCE SEQK 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 123 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 123 S C 0.000 174.600 174.600 -0.000 0.000 1.055 123 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 123 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 124 E N 1.058 121.258 120.200 -0.000 0.000 2.266 124 E HA 0.548 4.898 4.350 -0.000 0.000 0.277 124 E C -0.521 176.079 176.600 -0.000 0.000 1.018 124 E CA -0.375 56.025 56.400 -0.000 0.000 0.840 124 E CB 1.121 30.821 29.700 -0.000 0.000 1.082 124 E HN 0.506 8.866 8.360 -0.000 0.000 0.395 125 Q N 0.463 120.263 119.800 -0.000 0.000 2.495 125 Q HA 0.777 5.117 4.340 -0.000 0.000 0.283 125 Q C -0.121 175.879 176.000 -0.000 0.000 1.097 125 Q CA -0.761 55.042 55.803 -0.000 0.000 0.836 125 Q CB 1.944 30.683 28.738 -0.000 0.000 1.426 125 Q HN 0.552 8.822 8.270 -0.000 0.000 0.459 126 K N 0.000 120.400 120.400 -0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 126 K HN 0.000 8.250 8.250 -0.000 0.000 0.543