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 3iqh_1_P DATA FIRST_RESID 265 DATA SEQUENCE YDI 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 265 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 265 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 265 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 265 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 266 D N 2.681 123.194 120.400 0.188 0.000 2.590 266 D HA 0.549 5.189 4.640 -0.000 0.000 0.280 266 D C -0.460 175.921 176.300 0.136 0.000 1.197 266 D CA 0.181 54.244 54.000 0.105 0.000 0.967 266 D CB 0.499 41.331 40.800 0.053 0.000 0.987 266 D HN 0.574 nan 8.370 nan 0.000 0.508 267 I N 0.000 120.691 120.570 0.202 0.000 2.984 267 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 267 I CA 0.000 61.387 61.300 0.145 0.000 1.566 267 I CB 0.000 38.081 38.000 0.136 0.000 1.214 267 I HN 0.000 nan 8.210 nan 0.000 0.494