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 3gj9_1_D DATA FIRST_RESID 440 DATA SEQUENCE RRESAI 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 440 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 440 R C 0.000 176.300 176.300 -0.000 0.000 0.893 440 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 440 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 441 R N 1.098 121.598 120.500 -0.000 0.000 2.641 441 R HA 0.239 4.579 4.340 -0.000 0.000 0.269 441 R C -0.652 175.648 176.300 -0.000 0.000 1.074 441 R CA 0.053 56.153 56.100 -0.000 0.000 1.133 441 R CB 0.777 31.077 30.300 -0.000 0.000 1.029 441 R HN 0.657 8.927 8.270 -0.000 0.000 0.488 442 E N 0.386 120.586 120.200 -0.000 0.000 2.311 442 E HA 0.181 4.531 4.350 -0.000 0.000 0.281 442 E C -1.460 175.140 176.600 -0.000 0.000 0.905 442 E CA -0.314 56.086 56.400 -0.000 0.000 0.778 442 E CB 2.332 32.032 29.700 -0.000 0.000 1.240 442 E HN 0.421 8.781 8.360 -0.000 0.000 0.410 443 S N 1.236 116.936 115.700 -0.000 0.000 2.475 443 S HA 0.609 5.079 4.470 -0.000 0.000 0.298 443 S C -0.513 174.087 174.600 -0.000 0.000 1.119 443 S CA -0.702 57.498 58.200 -0.000 0.000 1.085 443 S CB 1.596 64.796 63.200 -0.000 0.000 1.028 443 S HN 0.542 8.852 8.310 -0.000 0.000 0.489 444 A N 4.010 126.830 122.820 -0.000 0.000 2.280 444 A HA 0.669 4.989 4.320 -0.000 0.000 0.320 444 A C 0.226 177.810 177.584 -0.000 0.000 1.366 444 A CA -0.758 51.279 52.037 -0.000 0.000 0.938 444 A CB -0.367 18.633 19.000 -0.000 0.000 1.157 444 A HN 0.836 8.986 8.150 -0.000 0.000 0.536 445 I N 0.000 120.570 120.570 -0.000 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 445 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 445 I HN 0.000 8.210 8.210 -0.000 0.000 0.494