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 3itn_1_B DATA FIRST_RESID 990 DATA SEQUENCE DEV 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 990 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 990 D C 0.000 176.300 176.300 -0.000 0.000 2.045 990 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 990 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 991 E N -0.087 120.113 120.200 -0.000 0.000 2.433 991 E HA 0.672 5.022 4.350 -0.000 0.000 0.273 991 E C -0.218 176.382 176.600 -0.000 0.000 0.950 991 E CA -1.129 55.271 56.400 -0.000 0.000 0.796 991 E CB 2.588 32.288 29.700 -0.000 0.000 1.330 991 E HN 0.239 8.599 8.360 -0.000 0.000 0.455 992 V N 0.000 119.914 119.914 -0.000 0.000 2.409 992 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 992 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 992 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 992 V HN 0.000 8.190 8.190 -0.000 0.000 0.556