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 2pqw_1_B DATA FIRST_RESID 17 DATA SEQUENCE RHRXVLRDN 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.332 176.300 0.053 0.000 0.893 17 R CA 0.000 56.123 56.100 0.038 0.000 0.921 17 R CB 0.000 30.311 30.300 0.019 0.000 0.687 18 H N 1.937 121.007 119.070 -0.000 0.000 2.803 18 H HA 0.471 5.027 4.556 -0.000 0.000 0.330 18 H C 0.637 175.965 175.328 -0.000 0.000 1.057 18 H CA 0.099 56.147 56.048 -0.000 0.000 1.458 18 H CB 0.739 30.501 29.762 -0.000 0.000 1.470 18 H HN 0.524 nan 8.280 nan 0.000 0.560 22 L N 7.658 128.888 121.223 0.011 0.000 2.477 22 L HA 0.571 4.911 4.340 0.000 0.000 0.272 22 L C 0.354 177.220 176.870 -0.006 0.000 1.157 22 L CA 0.948 55.789 54.840 0.001 0.000 0.889 22 L CB 0.083 42.145 42.059 0.005 0.000 1.158 22 L HN 0.738 nan 8.230 nan 0.000 0.473 23 R N 2.666 123.157 120.500 -0.015 0.000 3.018 23 R HA 0.455 4.795 4.340 0.000 0.000 0.243 23 R C -0.605 175.686 176.300 -0.015 0.000 1.315 23 R CA -0.523 55.565 56.100 -0.020 0.000 1.039 23 R CB 1.111 31.390 30.300 -0.036 0.000 1.315 23 R HN 0.689 nan 8.270 nan 0.000 0.492 24 D N -0.798 119.593 120.400 -0.015 0.000 2.673 24 D HA 0.201 4.841 4.640 0.000 0.000 0.278 24 D C -0.618 175.674 176.300 -0.013 0.000 1.393 24 D CA -0.316 53.677 54.000 -0.011 0.000 0.805 24 D CB -0.150 40.646 40.800 -0.008 0.000 1.110 24 D HN 0.353 nan 8.370 nan 0.000 0.476 25 N N 0.000 118.690 118.700 -0.017 0.000 1.763 25 N HA 0.000 4.740 4.740 0.000 0.000 0.220 25 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 25 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 25 N HN 0.000 nan 8.380 nan 0.000 0.667