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 1v1t_1_T DATA FIRST_RESID 2 DATA SEQUENCE NEYKV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.508 175.510 -0.003 0.000 1.280 2 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 2 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 E N 2.328 122.455 120.200 -0.122 0.000 2.339 3 E HA 0.451 4.801 4.350 0.000 0.000 0.262 3 E C -1.409 175.048 176.600 -0.238 0.000 0.934 3 E CA -0.560 55.839 56.400 -0.002 0.000 0.802 3 E CB 1.971 31.683 29.700 0.020 0.000 1.275 3 E HN 0.353 nan 8.360 nan 0.000 0.427 4 Y N 0.305 120.605 120.300 -0.000 0.000 2.327 4 Y HA 0.301 4.851 4.550 -0.000 0.000 0.325 4 Y C -0.196 175.704 175.900 -0.000 0.000 0.999 4 Y CA -0.997 57.103 58.100 -0.000 0.000 1.195 4 Y CB 2.171 40.631 38.460 -0.000 0.000 1.132 4 Y HN 0.426 nan 8.280 nan 0.000 0.455 5 K N 4.079 124.524 120.400 0.076 0.000 2.312 5 K HA 0.551 4.871 4.320 0.000 0.000 0.287 5 K C -0.561 176.080 176.600 0.068 0.000 1.062 5 K CA -0.370 55.950 56.287 0.054 0.000 0.934 5 K CB 0.414 32.923 32.500 0.015 0.000 1.027 5 K HN 0.543 nan 8.250 nan 0.000 0.478 6 V N 0.000 119.951 119.914 0.061 0.000 0.000 6 V HA 0.000 4.120 4.120 0.000 0.000 0.000 6 V CA 0.000 62.331 62.300 0.052 0.000 0.000 6 V CB 0.000 31.856 31.823 0.054 0.000 0.000 6 V HN 0.000 nan 8.190 nan 0.000 0.000