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 2rjf_1_B DATA FIRST_RESID 17 DATA SEQUENCE RHRXVLRDNI 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.223 176.300 -0.128 0.000 0.893 17 R CA 0.000 56.076 56.100 -0.041 0.000 0.921 17 R CB 0.000 30.265 30.300 -0.059 0.000 0.687 18 H N 0.591 119.661 119.070 -0.000 0.000 2.539 18 H HA 0.325 4.881 4.556 -0.000 0.000 0.267 18 H C 1.328 176.656 175.328 -0.000 0.000 0.982 18 H CA 0.475 56.523 56.048 -0.000 0.000 1.146 18 H CB 0.315 30.077 29.762 -0.000 0.000 1.382 18 H HN 0.408 nan 8.280 nan 0.000 0.577 22 L N 7.232 128.455 121.223 0.000 0.000 2.462 22 L HA 0.597 4.937 4.340 0.000 0.000 0.272 22 L C 0.282 177.151 176.870 -0.002 0.000 1.166 22 L CA 0.936 55.776 54.840 -0.001 0.000 0.880 22 L CB 0.146 42.205 42.059 0.000 0.000 1.142 22 L HN 0.705 nan 8.230 nan 0.000 0.473 23 R N 2.465 122.963 120.500 -0.003 0.000 2.855 23 R HA 0.552 4.892 4.340 0.000 0.000 0.266 23 R C -1.125 175.173 176.300 -0.003 0.000 1.034 23 R CA -0.788 55.310 56.100 -0.003 0.000 0.944 23 R CB 1.711 32.008 30.300 -0.005 0.000 1.219 23 R HN 0.732 nan 8.270 nan 0.000 0.474 24 D N -1.264 119.134 120.400 -0.003 0.000 2.758 24 D HA 0.177 4.817 4.640 0.000 0.000 0.262 24 D C -0.295 176.002 176.300 -0.004 0.000 1.113 24 D CA -0.594 53.404 54.000 -0.003 0.000 1.114 24 D CB 0.414 41.213 40.800 -0.002 0.000 1.363 24 D HN 0.211 nan 8.370 nan 0.000 0.617 25 N N -0.692 118.006 118.700 -0.003 0.000 2.761 25 N HA 0.346 5.086 4.740 0.000 0.000 0.317 25 N C -1.139 174.370 175.510 -0.003 0.000 1.546 25 N CA -0.273 52.775 53.050 -0.003 0.000 1.015 25 N CB -0.552 37.933 38.487 -0.003 0.000 1.343 25 N HN 0.416 nan 8.380 nan 0.000 0.504 26 I N 0.000 120.568 120.570 -0.003 0.000 2.984 26 I HA 0.000 4.170 4.170 0.000 0.000 0.288 26 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 26 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 26 I HN 0.000 nan 8.210 nan 0.000 0.494