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 2z4e_1_I DATA FIRST_RESID 1 DATA SEQUENCE GHRPY 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.960 174.900 0.101 0.000 0.946 1 G CA 0.000 45.146 45.100 0.077 0.000 0.502 2 H N 0.431 119.479 119.070 -0.037 0.000 2.737 2 H HA 0.843 5.399 4.556 0.000 0.000 0.358 2 H C -1.030 174.250 175.328 -0.081 0.000 1.187 2 H CA -0.971 55.042 56.048 -0.058 0.000 1.221 2 H CB 1.708 31.439 29.762 -0.052 0.000 1.799 2 H HN 0.369 nan 8.280 nan 0.000 0.568 3 R N 2.003 122.333 120.500 -0.284 0.000 2.412 3 R HA 0.315 4.655 4.340 0.000 0.000 0.304 3 R C -2.569 173.511 176.300 -0.367 0.000 1.066 3 R CA -1.835 54.048 56.100 -0.362 0.000 0.923 3 R CB 0.783 30.941 30.300 -0.238 0.000 1.156 3 R HN 0.582 nan 8.270 nan 0.000 0.513 4 P HA -0.027 nan 4.420 nan 0.000 0.267 4 P C -0.393 176.777 177.300 -0.217 0.000 1.195 4 P CA 0.283 63.294 63.100 -0.148 0.000 0.773 4 P CB 0.373 32.039 31.700 -0.057 0.000 0.837 5 Y N 0.000 120.319 120.300 0.032 0.000 0.000 5 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 5 Y CA 0.000 58.111 58.100 0.018 0.000 0.000 5 Y CB 0.000 38.473 38.460 0.022 0.000 0.000 5 Y HN 0.000 nan 8.280 nan 0.000 0.000