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 2cia_1_L DATA FIRST_RESID 472 DATA SEQUENCE HIXDEVAAD 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 472 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 472 H C 0.000 175.328 175.328 -0.000 0.000 0.993 472 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 472 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 476 E N 1.331 121.531 120.200 0.000 0.000 2.180 476 E HA 0.292 4.642 4.350 -0.000 0.000 0.283 476 E C -0.469 176.131 176.600 -0.000 0.000 1.061 476 E CA -0.410 55.990 56.400 0.001 0.000 0.861 476 E CB 1.354 31.055 29.700 0.001 0.000 1.056 476 E HN 0.172 nan 8.360 nan 0.000 0.407 477 V N 4.095 124.009 119.914 0.000 0.000 2.843 477 V HA 0.227 4.347 4.120 -0.000 0.000 0.305 477 V C 0.095 176.189 176.094 -0.000 0.000 1.065 477 V CA 0.236 62.536 62.300 -0.000 0.000 1.116 477 V CB 0.927 32.750 31.823 0.000 0.000 0.968 477 V HN 0.838 nan 8.190 nan 0.000 0.487 478 A N 5.845 128.664 122.820 -0.001 0.000 2.425 478 A HA 0.703 5.023 4.320 -0.000 0.000 0.249 478 A C 0.466 178.050 177.584 -0.000 0.000 1.084 478 A CA 0.272 52.308 52.037 -0.000 0.000 0.781 478 A CB 0.340 19.339 19.000 -0.001 0.000 1.019 478 A HN 1.613 nan 8.150 nan 0.000 0.490 479 A N 1.489 124.309 122.820 0.000 0.000 2.240 479 A HA 0.771 5.091 4.320 -0.000 0.000 0.292 479 A C 0.376 177.960 177.584 0.000 0.000 1.121 479 A CA 0.640 52.678 52.037 0.000 0.000 0.851 479 A CB 0.374 19.374 19.000 0.000 0.000 1.167 479 A HN 1.999 nan 8.150 nan 0.000 0.503 480 D N 0.000 120.400 120.400 0.000 0.000 6.856 480 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 480 D CA 0.000 nan 54.000 nan 0.000 0.868 480 D CB 0.000 nan 40.800 nan 0.000 0.688 480 D HN 0.000 nan 8.370 nan 0.000 0.683