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 2zl2_1_P DATA FIRST_RESID 4 DATA SEQUENCE GFTQ 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.924 174.900 0.040 0.000 0.946 4 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 5 F N 3.031 122.981 119.950 -0.000 0.000 2.016 5 F HA 0.180 4.707 4.527 -0.000 0.000 0.449 5 F C 0.763 176.563 175.800 -0.000 0.000 0.873 5 F CA 0.503 58.503 58.000 -0.000 0.000 0.980 5 F CB -1.052 37.949 39.000 -0.000 0.000 0.765 5 F HN 0.061 nan 8.300 nan 0.000 0.495 6 T N 3.843 118.467 114.554 0.117 0.000 2.855 6 T HA 0.417 4.767 4.350 0.000 0.000 0.281 6 T C -0.248 174.490 174.700 0.063 0.000 1.007 6 T CA -0.748 61.397 62.100 0.076 0.000 1.009 6 T CB 2.199 71.088 68.868 0.035 0.000 0.983 6 T HN 0.671 nan 8.240 nan 0.000 0.455 7 Q N 0.000 119.831 119.800 0.051 0.000 2.315 7 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 7 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 7 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 7 Q HN 0.000 nan 8.270 nan 0.000 0.481