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 3eyu_1_Q DATA FIRST_RESID 3 DATA SEQUENCE EFRHEA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.704 176.600 0.173 0.000 1.382 3 E CA 0.000 56.477 56.400 0.128 0.000 0.976 3 E CB 0.000 29.768 29.700 0.114 0.000 0.812 4 F N 1.625 121.625 119.950 0.084 0.000 2.418 4 F HA 0.275 4.802 4.527 0.000 0.000 0.341 4 F C 1.055 176.875 175.800 0.033 0.000 1.120 4 F CA -0.202 57.830 58.000 0.054 0.000 1.232 4 F CB 0.673 39.724 39.000 0.086 0.000 1.175 4 F HN 0.322 nan 8.300 nan 0.000 0.569 5 R N 5.271 125.297 120.500 -0.791 0.000 2.458 5 R HA 0.132 4.471 4.340 -0.000 0.000 0.303 5 R C -1.198 174.695 176.300 -0.678 0.000 1.013 5 R CA 0.373 56.115 56.100 -0.596 0.000 1.026 5 R CB -0.196 29.743 30.300 -0.601 0.000 0.948 5 R HN 0.700 nan 8.270 nan 0.000 0.417 6 H N 2.723 121.723 119.070 -0.117 0.000 3.046 6 H HA 0.245 4.801 4.556 -0.001 0.000 0.361 6 H C -1.005 174.305 175.328 -0.029 0.000 1.235 6 H CA -0.788 55.239 56.048 -0.035 0.000 1.146 6 H CB 2.039 31.821 29.762 0.033 0.000 1.859 6 H HN 0.613 nan 8.280 nan 0.000 0.548 7 E N 0.998 121.265 120.200 0.113 0.000 2.241 7 E HA 0.647 4.997 4.350 -0.000 0.000 0.263 7 E C -0.997 175.637 176.600 0.056 0.000 0.882 7 E CA -0.801 55.633 56.400 0.057 0.000 0.769 7 E CB 2.791 32.503 29.700 0.019 0.000 1.185 7 E HN 0.630 nan 8.360 nan 0.000 0.415 8 A N 0.000 122.844 122.820 0.040 0.000 2.254 8 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 8 A CA 0.000 52.053 52.037 0.026 0.000 0.836 8 A CB 0.000 19.012 19.000 0.020 0.000 0.831 8 A HN 0.000 nan 8.150 nan 0.000 0.486