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 1u8m_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELDKYAS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.595 176.600 -0.009 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 2 L N 1.217 122.433 121.223 -0.011 0.000 2.439 2 L HA 0.238 4.578 4.340 0.000 0.000 0.269 2 L C 0.726 177.585 176.870 -0.019 0.000 1.179 2 L CA -0.279 54.555 54.840 -0.010 0.000 0.828 2 L CB 0.241 42.294 42.059 -0.009 0.000 1.106 2 L HN 0.606 nan 8.230 nan 0.000 0.467 3 D N 1.236 121.632 120.400 -0.007 0.000 2.378 3 D HA -0.067 4.573 4.640 0.000 0.000 0.238 3 D C 1.098 177.357 176.300 -0.068 0.000 1.180 3 D CA 0.132 54.125 54.000 -0.012 0.000 0.895 3 D CB 0.826 41.648 40.800 0.038 0.000 1.192 3 D HN 0.418 nan 8.370 nan 0.000 0.438 4 K N 1.124 121.434 120.400 -0.150 0.000 2.127 4 K HA -0.233 4.087 4.320 0.000 0.000 0.208 4 K C 0.658 176.942 176.600 -0.527 0.000 1.047 4 K CA 1.446 57.498 56.287 -0.392 0.000 0.927 4 K CB -0.160 31.981 32.500 -0.598 0.000 0.716 4 K HN 0.593 nan 8.250 nan 0.000 0.450 5 Y N -0.196 120.104 120.300 -0.000 0.000 2.625 5 Y HA 0.348 4.898 4.550 -0.000 0.000 0.285 5 Y C 0.399 176.299 175.900 -0.000 0.000 1.168 5 Y CA -0.634 57.467 58.100 -0.000 0.000 1.250 5 Y CB 0.432 38.892 38.460 -0.000 0.000 1.130 5 Y HN 0.039 nan 8.280 nan 0.000 0.526 6 A N -0.068 122.794 122.820 0.070 0.000 2.313 6 A HA 0.675 4.995 4.320 0.000 0.000 0.261 6 A C 0.647 178.252 177.584 0.035 0.000 1.090 6 A CA 0.298 52.365 52.037 0.050 0.000 0.807 6 A CB 0.201 19.215 19.000 0.025 0.000 1.055 6 A HN 0.350 nan 8.150 nan 0.000 0.492 7 S N 0.000 115.718 115.700 0.030 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.213 58.200 0.021 0.000 1.107 7 S CB 0.000 63.207 63.200 0.012 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517