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 2ci9_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 0.862 121.063 120.200 0.001 0.000 2.316 476 E HA 0.265 4.615 4.350 0.000 0.000 0.275 476 E C 0.094 176.695 176.600 0.001 0.000 1.029 476 E CA -0.381 56.020 56.400 0.002 0.000 0.871 476 E CB 1.505 31.206 29.700 0.002 0.000 1.022 476 E HN 0.134 nan 8.360 nan 0.000 0.418 477 V N 2.337 122.252 119.914 0.001 0.000 2.655 477 V HA 0.083 4.203 4.120 0.000 0.000 0.300 477 V C 0.801 176.895 176.094 0.001 0.000 1.044 477 V CA -0.386 61.915 62.300 0.001 0.000 1.095 477 V CB 0.907 32.730 31.823 0.001 0.000 0.952 477 V HN 0.779 nan 8.190 nan 0.000 0.485 478 A N 4.550 127.370 122.820 0.000 0.000 2.565 478 A HA 0.465 4.785 4.320 0.000 0.000 0.237 478 A C 0.880 178.464 177.584 0.000 0.000 1.053 478 A CA 0.388 52.425 52.037 0.000 0.000 0.755 478 A CB -0.189 18.811 19.000 -0.000 0.000 0.980 478 A HN 1.507 nan 8.150 nan 0.000 0.506 479 A N 2.242 125.063 122.820 0.001 0.000 2.466 479 A HA 0.477 4.797 4.320 0.000 0.000 0.238 479 A C 0.384 177.968 177.584 0.001 0.000 1.074 479 A CA 0.492 52.530 52.037 0.001 0.000 0.774 479 A CB 0.134 19.135 19.000 0.001 0.000 1.015 479 A HN 0.973 nan 8.150 nan 0.000 0.498 480 D N 0.000 120.400 120.400 0.001 0.000 6.856 480 D HA 0.000 4.640 4.640 0.000 0.000 0.175 480 D CA 0.000 54.000 54.000 0.001 0.000 0.868 480 D CB 0.000 40.800 40.800 0.001 0.000 0.688 480 D HN 0.000 nan 8.370 nan 0.000 0.683