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 1nb3_1_R DATA FIRST_RESID 76 DATA SEQUENCE EPQNCSAT 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 76 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 76 E C 0.000 176.600 176.600 -0.000 0.000 1.382 76 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 76 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 77 P HA 0.140 4.560 4.420 -0.000 0.000 0.276 77 P C -1.027 176.273 177.300 -0.000 0.000 1.230 77 P CA -0.365 62.735 63.100 -0.000 0.000 0.776 77 P CB 0.715 32.415 31.700 -0.000 0.000 0.888 78 Q N 2.042 121.842 119.800 -0.000 0.000 2.256 78 Q HA -0.023 4.317 4.340 -0.000 0.000 0.281 78 Q C 0.281 176.281 176.000 -0.000 0.000 1.162 78 Q CA 0.295 56.098 55.803 -0.000 0.000 0.943 78 Q CB -0.167 28.571 28.738 -0.000 0.000 1.195 78 Q HN 0.426 8.696 8.270 -0.000 0.000 0.403 79 N N 2.133 120.833 118.700 -0.000 0.000 2.430 79 N HA 0.159 4.899 4.740 -0.000 0.000 0.265 79 N C -0.323 175.187 175.510 -0.000 0.000 1.100 79 N CA -0.026 53.024 53.050 -0.000 0.000 0.961 79 N CB 0.599 39.086 38.487 -0.000 0.000 1.075 79 N HN 0.718 9.098 8.380 -0.000 0.000 0.478 80 C N 1.670 120.970 119.300 -0.000 0.000 3.490 80 C HA 0.119 4.579 4.460 -0.000 0.000 0.188 80 C C 1.312 176.302 174.990 -0.000 0.000 2.525 80 C CA 0.332 59.350 59.018 -0.000 0.000 1.102 80 C CB -0.829 26.911 27.740 -0.000 0.000 1.414 80 C HN 0.662 8.892 8.230 -0.000 0.000 0.640 81 S N 1.141 116.841 115.700 -0.000 0.000 2.803 81 S HA 0.455 4.925 4.470 -0.000 0.000 0.228 81 S C 1.280 175.880 174.600 -0.000 0.000 0.953 81 S CA 1.323 59.523 58.200 -0.000 0.000 0.983 81 S CB -0.315 62.885 63.200 -0.000 0.000 0.784 81 S HN 0.913 9.223 8.310 -0.000 0.000 0.498 82 A N 1.109 123.929 122.820 -0.000 0.000 1.823 82 A HA 0.301 4.621 4.320 -0.000 0.000 0.214 82 A C 1.188 178.772 177.584 -0.000 0.000 1.225 82 A CA 1.415 53.452 52.037 -0.000 0.000 0.604 82 A CB -0.619 18.381 19.000 -0.000 0.000 0.878 82 A HN 0.645 8.795 8.150 -0.000 0.000 0.450 83 T N 0.000 114.554 114.554 -0.000 0.000 3.816 83 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 83 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 83 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 83 T HN 0.000 8.240 8.240 -0.000 0.000 0.658