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 1juq_1_E DATA FIRST_RESID 307 DATA SEQUENCE DDHLL 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 307 D HA 0.000 nan 4.640 nan 0.000 0.175 307 D C 0.000 176.221 176.300 -0.132 0.000 2.045 307 D CA 0.000 53.957 54.000 -0.072 0.000 0.868 307 D CB 0.000 40.767 40.800 -0.054 0.000 0.688 308 D N -0.495 119.819 120.400 -0.144 0.000 2.570 308 D HA 0.312 4.952 4.640 0.000 0.000 0.266 308 D C -0.074 176.057 176.300 -0.282 0.000 1.182 308 D CA -0.350 53.493 54.000 -0.261 0.000 1.088 308 D CB 0.571 41.286 40.800 -0.142 0.000 1.186 308 D HN 0.378 nan 8.370 nan 0.000 0.618 309 H N -0.864 118.206 119.070 -0.000 0.000 2.559 309 H HA 0.343 4.899 4.556 -0.000 0.000 0.343 309 H C -0.341 174.987 175.328 -0.000 0.000 1.209 309 H CA -0.705 55.343 56.048 -0.000 0.000 1.287 309 H CB 1.355 31.117 29.762 -0.000 0.000 1.650 309 H HN 0.166 nan 8.280 nan 0.000 0.567 310 L N 1.334 122.645 121.223 0.147 0.000 2.426 310 L HA 0.086 4.426 4.340 0.000 0.000 0.271 310 L C 0.244 177.151 176.870 0.061 0.000 1.169 310 L CA 0.149 55.032 54.840 0.073 0.000 0.836 310 L CB -0.033 42.056 42.059 0.050 0.000 1.112 310 L HN 0.441 nan 8.230 nan 0.000 0.465 311 L N 0.000 121.247 121.223 0.040 0.000 0.000 311 L HA 0.000 4.340 4.340 0.000 0.000 0.000 311 L CA 0.000 54.858 54.840 0.030 0.000 0.000 311 L CB 0.000 42.071 42.059 0.019 0.000 0.000 311 L HN 0.000 nan 8.230 nan 0.000 0.000