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 1n4q_1_R DATA FIRST_RESID 607 DATA SEQUENCE KCVIL 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 607 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 607 K C 0.000 176.600 176.600 -0.000 0.000 0.988 607 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 607 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 608 C N 2.323 121.623 119.300 -0.000 0.000 2.316 608 C HA 0.351 4.811 4.460 -0.000 0.000 0.324 608 C C 2.056 177.046 174.990 -0.000 0.000 1.226 608 C CA -0.446 58.572 59.018 -0.000 0.000 1.450 608 C CB 0.360 28.100 27.740 -0.000 0.000 2.123 608 C HN 0.524 8.754 8.230 -0.000 0.000 0.454 609 V N 4.754 124.668 119.914 -0.000 0.000 2.407 609 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 609 V C 1.549 177.643 176.094 -0.000 0.000 1.055 609 V CA 2.577 64.877 62.300 -0.000 0.000 1.049 609 V CB -0.829 30.994 31.823 -0.000 0.000 0.662 609 V HN 0.877 9.067 8.190 -0.000 0.000 0.455 610 I N -3.341 117.229 120.570 -0.000 0.000 3.956 610 I HA 0.464 4.634 4.170 -0.000 0.000 0.333 610 I C 0.611 176.728 176.117 -0.000 0.000 1.302 610 I CA 0.110 61.410 61.300 -0.000 0.000 1.122 610 I CB 0.167 38.167 38.000 -0.000 0.000 1.013 610 I HN 0.190 8.400 8.210 -0.000 0.000 0.405 611 L N 0.000 121.223 121.223 -0.000 0.000 0.000 611 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 611 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 611 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 611 L HN 0.000 8.230 8.230 -0.000 0.000 0.000