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 1n6d_1_G DATA FIRST_RESID 1101 DATA SEQUENCE RVRK 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 1101 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1101 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1101 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1101 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 1102 V N 5.646 125.560 119.914 -0.000 0.000 2.153 1102 V HA 0.281 4.401 4.120 -0.000 0.000 0.250 1102 V C 0.704 176.798 176.094 -0.000 0.000 1.334 1102 V CA -0.225 62.075 62.300 -0.000 0.000 1.249 1102 V CB -0.200 31.623 31.823 -0.000 0.000 1.371 1102 V HN 0.500 8.690 8.190 -0.000 0.000 0.498 1103 R N 3.135 123.635 120.500 -0.000 0.000 2.694 1103 R HA 0.608 4.948 4.340 -0.000 0.000 0.268 1103 R C -0.221 176.079 176.300 -0.000 0.000 1.061 1103 R CA 0.000 56.100 56.100 -0.000 0.000 1.133 1103 R CB 0.704 31.004 30.300 -0.000 0.000 1.020 1103 R HN 0.553 8.823 8.270 -0.000 0.000 0.475 1104 K N 0.000 120.400 120.400 -0.000 0.000 2.780 1104 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1104 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1104 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 1104 K HN 0.000 8.250 8.250 -0.000 0.000 0.543