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_D DATA FIRST_RESID 17 DATA SEQUENCE RHRXVLRDN 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 0.000 176.192 176.300 -0.179 0.000 0.893 17 R CA 0.000 56.056 56.100 -0.072 0.000 0.921 17 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 18 H N 1.199 120.269 119.070 -0.000 0.000 2.556 18 H HA 0.209 4.765 4.556 -0.000 0.000 0.268 18 H C 0.828 176.156 175.328 -0.000 0.000 0.996 18 H CA 0.683 56.731 56.048 -0.000 0.000 1.157 18 H CB 0.104 29.866 29.762 -0.000 0.000 1.355 18 H HN 0.035 nan 8.280 nan 0.000 0.597 22 L N 5.840 127.063 121.223 0.001 0.000 2.462 22 L HA 0.540 4.880 4.340 0.000 0.000 0.272 22 L C 0.173 177.042 176.870 -0.001 0.000 1.166 22 L CA 1.021 55.861 54.840 0.000 0.000 0.880 22 L CB -0.094 41.965 42.059 0.001 0.000 1.142 22 L HN 0.629 nan 8.230 nan 0.000 0.473 23 R N 2.644 123.143 120.500 -0.002 0.000 2.855 23 R HA 0.556 4.896 4.340 0.000 0.000 0.266 23 R C -1.141 175.158 176.300 -0.003 0.000 1.034 23 R CA -0.804 55.294 56.100 -0.003 0.000 0.944 23 R CB 1.631 31.928 30.300 -0.004 0.000 1.219 23 R HN 0.744 nan 8.270 nan 0.000 0.474 24 D N -0.846 119.552 120.400 -0.003 0.000 2.727 24 D HA 0.337 4.977 4.640 0.000 0.000 0.264 24 D C -0.376 175.922 176.300 -0.003 0.000 1.101 24 D CA -0.547 53.452 54.000 -0.002 0.000 1.122 24 D CB 0.413 41.212 40.800 -0.002 0.000 1.390 24 D HN 0.170 nan 8.370 nan 0.000 0.606 25 N N 0.000 118.698 118.700 -0.003 0.000 1.763 25 N HA 0.000 4.740 4.740 0.000 0.000 0.220 25 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 25 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 25 N HN 0.000 nan 8.380 nan 0.000 0.667