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 1f1w_1_B DATA FIRST_RESID 316 DATA SEQUENCE SXVNVQN 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 316 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 316 S C 0.000 174.600 174.600 -0.000 0.000 1.055 316 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 316 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 319 N N 2.503 121.203 118.700 -0.000 0.000 2.398 319 N HA 0.052 4.792 4.740 -0.000 0.000 0.188 319 N C 0.201 175.711 175.510 -0.000 0.000 1.122 319 N CA 1.070 54.120 53.050 -0.000 0.000 0.866 319 N CB 0.998 39.485 38.487 -0.000 0.000 0.970 319 N HN 0.703 9.083 8.380 -0.000 0.000 0.462 320 V N -1.989 117.925 119.914 -0.000 0.000 2.376 320 V HA 0.307 4.427 4.120 -0.000 0.000 0.287 320 V C 1.177 177.271 176.094 -0.000 0.000 1.015 320 V CA -0.844 61.456 62.300 -0.000 0.000 0.834 320 V CB 1.526 33.349 31.823 -0.000 0.000 1.001 320 V HN 0.057 8.247 8.190 -0.000 0.000 0.428 321 Q N 4.917 124.717 119.800 -0.000 0.000 2.079 321 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 321 Q C 0.703 176.703 176.000 -0.000 0.000 0.974 321 Q CA 1.939 57.742 55.803 -0.000 0.000 0.840 321 Q CB 0.230 28.968 28.738 -0.000 0.000 0.898 321 Q HN 0.922 9.192 8.270 -0.000 0.000 0.430 322 N N 0.000 118.700 118.700 -0.000 0.000 1.763 322 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 322 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 322 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 322 N HN 0.000 8.380 8.380 -0.000 0.000 0.667