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 1ifh_1_P DATA FIRST_RESID 101 DATA SEQUENCE DVPDYAS 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 101 D HA 0.000 nan 4.640 nan 0.000 0.175 101 D C 0.000 176.306 176.300 0.010 0.000 2.045 101 D CA 0.000 54.005 54.000 0.009 0.000 0.868 101 D CB 0.000 40.803 40.800 0.006 0.000 0.688 102 V N 2.838 122.761 119.914 0.015 0.000 2.607 102 V HA 0.806 4.926 4.120 0.000 0.000 0.289 102 V C -1.348 174.756 176.094 0.017 0.000 1.053 102 V CA -0.859 61.453 62.300 0.019 0.000 0.996 102 V CB 0.377 32.217 31.823 0.029 0.000 0.995 102 V HN 0.583 nan 8.190 nan 0.000 0.476 103 P HA 0.178 nan 4.420 nan 0.000 0.285 103 P C -0.936 176.369 177.300 0.007 0.000 1.282 103 P CA -0.068 63.036 63.100 0.007 0.000 0.778 103 P CB 0.363 32.068 31.700 0.008 0.000 1.222 104 D N -2.121 118.266 120.400 -0.023 0.000 2.198 104 D HA 0.085 4.725 4.640 0.000 0.000 0.245 104 D C 1.191 177.469 176.300 -0.037 0.000 1.079 104 D CA -0.556 53.399 54.000 -0.074 0.000 0.854 104 D CB 0.337 41.042 40.800 -0.157 0.000 1.148 104 D HN 0.373 nan 8.370 nan 0.000 0.456 105 Y N 2.746 123.046 120.300 -0.000 0.000 2.241 105 Y HA -0.056 4.494 4.550 -0.000 0.000 0.286 105 Y C 1.304 177.204 175.900 -0.000 0.000 1.166 105 Y CA 0.979 59.080 58.100 -0.000 0.000 1.203 105 Y CB -0.805 37.655 38.460 -0.000 0.000 0.977 105 Y HN 0.279 nan 8.280 nan 0.000 0.529 106 A N 0.585 123.291 122.820 -0.191 0.000 2.916 106 A HA 0.492 4.812 4.320 0.000 0.000 0.254 106 A C 0.616 178.170 177.584 -0.050 0.000 1.544 106 A CA 0.433 52.429 52.037 -0.069 0.000 1.224 106 A CB -1.017 17.869 19.000 -0.191 0.000 1.012 106 A HN 0.462 nan 8.150 nan 0.000 0.636 107 S N 0.000 115.693 115.700 -0.011 0.000 2.498 107 S HA 0.000 4.470 4.470 0.000 0.000 0.327 107 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 107 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517