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 1okv_1_F DATA FIRST_RESID 30 DATA SEQUENCE RRLIF 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 30 R HA 0.000 nan 4.340 nan 0.000 0.208 30 R C 0.000 176.279 176.300 -0.035 0.000 0.893 30 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 30 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 31 R N 4.101 124.578 120.500 -0.037 0.000 2.458 31 R HA 0.136 4.476 4.340 -0.000 0.000 0.303 31 R C -0.526 175.712 176.300 -0.103 0.000 1.013 31 R CA -0.083 55.990 56.100 -0.046 0.000 1.026 31 R CB 0.395 30.675 30.300 -0.034 0.000 0.948 31 R HN 0.575 nan 8.270 nan 0.000 0.417 32 L N 6.953 128.087 121.223 -0.150 0.000 2.319 32 L HA 0.208 4.548 4.340 -0.000 0.000 0.280 32 L C 0.426 177.002 176.870 -0.490 0.000 1.099 32 L CA -0.623 53.996 54.840 -0.369 0.000 0.828 32 L CB 0.717 42.467 42.059 -0.515 0.000 1.150 32 L HN 0.636 nan 8.230 nan 0.000 0.442 33 I N 0.970 121.279 120.570 -0.435 0.000 2.301 33 I HA 0.397 4.567 4.170 -0.000 0.000 0.292 33 I C -0.569 175.330 176.117 -0.364 0.000 1.046 33 I CA 0.400 61.526 61.300 -0.291 0.000 1.282 33 I CB 0.087 38.002 38.000 -0.143 0.000 1.409 33 I HN 0.202 nan 8.210 nan 0.000 0.484 34 F N 0.000 119.950 119.950 -0.000 0.000 0.000 34 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 34 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 34 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 34 F HN 0.000 nan 8.300 nan 0.000 0.000