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 3fom_1_P DATA FIRST_RESID 1 DATA SEQUENCE IQQSIERI 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 1 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 2 Q N 5.581 125.381 119.800 -0.000 0.000 2.293 2 Q HA 0.511 4.851 4.340 -0.000 0.000 0.251 2 Q C -0.884 175.116 176.000 -0.000 0.000 0.930 2 Q CA 0.312 56.115 55.803 -0.000 0.000 0.893 2 Q CB 1.240 29.978 28.738 -0.000 0.000 1.215 2 Q HN 0.666 8.936 8.270 -0.000 0.000 0.425 3 Q N 0.668 120.468 119.800 -0.000 0.000 2.293 3 Q HA 0.518 4.858 4.340 -0.000 0.000 0.216 3 Q C -0.612 175.388 176.000 -0.000 0.000 1.003 3 Q CA -0.693 55.110 55.803 -0.000 0.000 0.995 3 Q CB 1.395 30.133 28.738 -0.000 0.000 1.172 3 Q HN 0.877 9.147 8.270 -0.000 0.000 0.518 4 S N 0.163 115.863 115.700 -0.000 0.000 2.610 4 S HA 0.525 4.995 4.470 -0.000 0.000 0.273 4 S C 0.045 174.645 174.600 -0.000 0.000 1.274 4 S CA -0.843 57.357 58.200 -0.000 0.000 1.023 4 S CB 0.255 63.455 63.200 -0.000 0.000 0.962 4 S HN 0.521 8.831 8.310 -0.000 0.000 0.523 5 I N -1.149 119.421 120.570 -0.000 0.000 2.498 5 I HA 0.579 4.749 4.170 -0.000 0.000 0.301 5 I C -0.127 175.990 176.117 -0.000 0.000 0.984 5 I CA -0.900 60.400 61.300 -0.000 0.000 1.204 5 I CB 1.139 39.139 38.000 -0.000 0.000 1.362 5 I HN 0.441 8.651 8.210 -0.000 0.000 0.471 6 E N 4.980 125.180 120.200 -0.000 0.000 2.360 6 E HA 0.233 4.583 4.350 -0.000 0.000 0.269 6 E C -0.395 176.205 176.600 -0.000 0.000 1.022 6 E CA -0.220 56.180 56.400 -0.000 0.000 0.887 6 E CB 0.934 30.634 29.700 -0.000 0.000 0.990 6 E HN 0.537 8.897 8.360 -0.000 0.000 0.426 7 R N 2.306 122.806 120.500 -0.000 0.000 2.643 7 R HA 0.193 4.533 4.340 -0.000 0.000 0.270 7 R C 0.846 177.146 176.300 -0.000 0.000 1.061 7 R CA -0.067 56.033 56.100 -0.000 0.000 1.107 7 R CB 0.530 30.830 30.300 -0.000 0.000 0.999 7 R HN 0.450 8.720 8.270 -0.000 0.000 0.460 8 I N 0.000 120.570 120.570 -0.000 0.000 2.984 8 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 8 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 8 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 8 I HN 0.000 8.210 8.210 -0.000 0.000 0.494