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 2v5f_1_X DATA FIRST_RESID -1 DATA SEQUENCE HHHHHH 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.235 175.328 -0.156 0.000 0.993 -1 H CA 0.000 55.915 56.048 -0.222 0.000 1.023 -1 H CB 0.000 29.637 29.762 -0.208 0.000 1.292 0 H N 1.768 120.668 119.070 -0.284 0.000 2.261 0 H HA -0.058 4.500 4.556 0.003 0.000 0.301 0 H C 0.851 175.989 175.328 -0.317 0.000 1.067 0 H CA 1.952 57.772 56.048 -0.380 0.000 1.297 0 H CB 0.172 29.549 29.762 -0.642 0.000 1.377 0 H HN 0.521 nan 8.280 nan 0.000 0.492 1 H N -1.218 117.969 119.070 0.196 0.000 2.487 1 H HA 0.147 4.705 4.556 0.003 0.000 0.290 1 H C -0.244 175.192 175.328 0.180 0.000 1.081 1 H CA -0.310 55.828 56.048 0.150 0.000 1.116 1 H CB 0.084 29.910 29.762 0.105 0.000 1.560 1 H HN 0.293 nan 8.280 nan 0.000 0.548 2 H N 1.334 120.505 119.070 0.168 0.000 2.871 2 H HA -0.078 4.480 4.556 0.002 0.000 0.355 2 H C 1.812 177.160 175.328 0.034 0.000 1.092 2 H CA 0.259 56.369 56.048 0.104 0.000 1.420 2 H CB 0.685 30.471 29.762 0.039 0.000 1.400 2 H HN 0.449 nan 8.280 nan 0.000 0.604 3 H N 2.314 121.141 119.070 -0.405 0.000 2.489 3 H HA -0.084 4.473 4.556 0.001 0.000 0.295 3 H C 0.039 175.257 175.328 -0.183 0.000 1.082 3 H CA 1.166 57.019 56.048 -0.324 0.000 1.295 3 H CB -0.147 29.337 29.762 -0.463 0.000 1.380 3 H HN 0.636 nan 8.280 nan 0.000 0.548 4 H N 0.000 118.892 119.070 -0.297 0.000 2.539 4 H HA 0.000 4.557 4.556 0.002 0.000 0.296 4 H CA 0.000 56.005 56.048 -0.072 0.000 1.023 4 H CB 0.000 29.723 29.762 -0.065 0.000 1.292 4 H HN 0.000 nan 8.280 nan 0.000 0.496