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 2dqk_1_P DATA FIRST_RESID 1 DATA SEQUENCE VLLH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.032 0.000 1.182 1 V CA 0.000 62.313 62.300 0.021 0.000 1.235 1 V CB 0.000 31.834 31.823 0.019 0.000 1.184 2 L N 0.414 121.660 121.223 0.038 0.000 2.666 2 L HA 0.665 5.006 4.340 0.001 0.000 0.213 2 L C 0.578 177.480 176.870 0.053 0.000 1.734 2 L CA -0.580 54.297 54.840 0.061 0.000 2.979 2 L CB 0.167 42.274 42.059 0.081 0.000 2.784 2 L HN 0.283 nan 8.230 nan 0.000 0.797 3 L N 0.887 122.151 121.223 0.067 0.000 2.637 3 L HA -0.126 4.214 4.340 0.001 0.000 0.701 3 L C -0.945 175.986 176.870 0.103 0.000 1.307 3 L CA -0.056 54.821 54.840 0.062 0.000 1.314 3 L CB -0.838 41.241 42.059 0.034 0.000 2.082 3 L HN 0.724 nan 8.230 nan 0.000 0.907 4 H N 0.000 119.070 119.070 -0.000 0.000 2.539 4 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 4 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 4 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 4 H HN 0.000 nan 8.280 nan 0.000 0.496