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 1h27_1_E DATA FIRST_RESID 30 DATA SEQUENCE RNLFGP 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 0.000 176.276 176.300 -0.040 0.000 0.893 30 R CA 0.000 56.080 56.100 -0.034 0.000 0.921 30 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 31 N N 5.138 123.815 118.700 -0.039 0.000 2.513 31 N HA 0.140 4.880 4.740 0.000 0.000 0.268 31 N C -0.084 175.367 175.510 -0.098 0.000 1.180 31 N CA 0.128 53.153 53.050 -0.041 0.000 0.948 31 N CB 0.895 39.370 38.487 -0.021 0.000 1.083 31 N HN 0.628 nan 8.380 nan 0.000 0.455 32 L N 2.370 123.511 121.223 -0.137 0.000 2.597 32 L HA 0.184 4.524 4.340 0.000 0.000 0.188 32 L C 1.237 177.876 176.870 -0.385 0.000 1.333 32 L CA 0.224 54.826 54.840 -0.396 0.000 1.543 32 L CB -0.488 41.174 42.059 -0.662 0.000 1.504 32 L HN 0.467 nan 8.230 nan 0.000 0.813 33 F N 0.420 120.370 119.950 -0.000 0.000 2.797 33 F HA 0.218 4.745 4.527 -0.000 0.000 0.302 33 F C 1.384 177.184 175.800 -0.000 0.000 1.130 33 F CA -0.294 57.706 58.000 -0.000 0.000 1.387 33 F CB -0.980 38.020 39.000 -0.000 0.000 1.107 33 F HN 0.042 nan 8.300 nan 0.000 0.577 34 G N 0.861 109.746 108.800 0.141 0.000 2.528 34 G HA2 0.448 4.408 3.960 0.000 0.000 0.289 34 G HA3 0.448 4.408 3.960 0.000 0.000 0.289 34 G C -1.964 172.961 174.900 0.042 0.000 1.192 34 G CA -1.122 44.029 45.100 0.085 0.000 0.921 34 G HN -0.103 nan 8.290 nan 0.000 0.512 35 P HA 0.000 nan 4.420 nan 0.000 0.216 35 P CA 0.000 63.111 63.100 0.018 0.000 0.800 35 P CB 0.000 31.710 31.700 0.017 0.000 0.726