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_S 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 0.000 175.526 175.510 0.026 0.000 1.280 2 N CA 0.000 53.037 53.050 -0.021 0.000 0.885 2 N CB 0.000 38.430 38.487 -0.095 0.000 1.341 3 E N 0.653 120.837 120.200 -0.027 0.000 2.250 3 E HA 0.490 4.841 4.350 0.000 0.000 0.269 3 E C -1.113 175.448 176.600 -0.064 0.000 1.018 3 E CA -0.481 55.951 56.400 0.053 0.000 0.873 3 E CB 1.547 31.269 29.700 0.037 0.000 1.134 3 E HN 0.438 nan 8.360 nan 0.000 0.403 4 Y N 0.606 120.906 120.300 -0.000 0.000 2.328 4 Y HA 0.270 4.820 4.550 -0.000 0.000 0.336 4 Y C 0.023 175.923 175.900 -0.000 0.000 0.960 4 Y CA -0.872 57.228 58.100 -0.000 0.000 1.134 4 Y CB 2.105 40.565 38.460 -0.000 0.000 1.166 4 Y HN 0.479 nan 8.280 nan 0.000 0.464 5 K N 4.542 124.991 120.400 0.083 0.000 2.263 5 K HA 0.672 4.992 4.320 0.000 0.000 0.272 5 K C -1.121 175.518 176.600 0.066 0.000 1.033 5 K CA -0.517 55.803 56.287 0.054 0.000 0.884 5 K CB 0.646 33.154 32.500 0.013 0.000 1.107 5 K HN 0.557 nan 8.250 nan 0.000 0.460 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 62.332 62.300 0.053 0.000 0.000 6 V CB 0.000 31.860 31.823 0.061 0.000 0.000 6 V HN 0.000 nan 8.190 nan 0.000 0.000