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 2a0t_1_B DATA FIRST_RESID 165 DATA SEQUENCE NDPDXLEIYS 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 165 N HA 0.000 4.742 4.740 0.003 0.000 0.220 165 N C 0.000 175.512 175.510 0.003 0.000 1.280 165 N CA 0.000 53.052 53.050 0.003 0.000 0.885 165 N CB 0.000 38.489 38.487 0.002 0.000 1.341 166 D N -0.031 120.371 120.400 0.004 0.000 2.837 166 D HA 0.433 5.076 4.640 0.004 0.000 0.220 166 D C -1.943 174.360 176.300 0.005 0.000 1.236 166 D CA -0.675 53.328 54.000 0.004 0.000 0.838 166 D CB 2.096 42.898 40.800 0.004 0.000 1.647 166 D HN -0.051 8.321 8.370 0.004 0.000 0.486 167 P HA 0.538 4.961 4.420 0.006 0.000 0.302 167 P C -1.367 175.937 177.300 0.007 0.000 1.301 167 P CA -0.128 62.975 63.100 0.006 0.000 0.745 167 P CB 1.061 32.764 31.700 0.005 0.000 1.331 171 E N 1.193 121.385 120.200 -0.014 0.000 3.352 171 E HA 0.298 4.623 4.350 -0.041 0.000 0.254 171 E C -0.820 175.742 176.600 -0.063 0.000 1.229 171 E CA -0.121 56.259 56.400 -0.034 0.000 0.949 171 E CB -0.343 29.343 29.700 -0.023 0.000 1.373 171 E HN 0.105 8.465 8.360 -0.001 0.000 0.392 172 I N 0.351 120.850 120.570 -0.119 0.000 7.579 172 I HA -0.399 3.524 4.170 -0.411 0.000 0.126 172 I C -1.743 174.269 176.117 -0.174 0.000 1.574 172 I CA 0.118 61.258 61.300 -0.267 0.000 2.355 172 I CB 0.854 38.694 38.000 -0.268 0.000 3.181 172 I HN -0.311 7.837 8.210 -0.103 0.000 0.256 173 Y N 3.539 123.839 120.300 -0.000 0.000 2.387 173 Y HA 0.440 4.990 4.550 -0.000 0.000 0.336 173 Y C -0.924 174.976 175.900 -0.000 0.000 1.067 173 Y CA -0.969 57.131 58.100 -0.000 0.000 1.114 173 Y CB 0.686 39.146 38.460 -0.000 0.000 1.208 173 Y HN -0.169 7.376 8.280 -1.226 0.000 0.458 174 S N 0.000 115.815 115.700 0.192 0.000 2.498 174 S HA 0.000 4.566 4.470 0.160 0.000 0.327 174 S CA 0.000 58.274 58.200 0.123 0.000 1.107 174 S CB 0.000 63.237 63.200 0.061 0.000 0.593 174 S HN 0.000 8.410 8.310 0.167 0.000 0.517