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 2cnm_1_F DATA FIRST_RESID 2 DATA SEQUENCE ARYFRR 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.624 177.584 0.066 0.000 1.274 2 A CA 0.000 52.080 52.037 0.071 0.000 0.836 2 A CB 0.000 19.050 19.000 0.083 0.000 0.831 3 R N 1.473 122.006 120.500 0.056 0.000 2.594 3 R HA 0.427 4.767 4.340 -0.000 0.000 0.272 3 R C -0.866 175.413 176.300 -0.034 0.000 1.074 3 R CA -0.002 56.056 56.100 -0.070 0.000 1.105 3 R CB 0.324 30.483 30.300 -0.236 0.000 1.008 3 R HN 0.861 nan 8.270 nan 0.000 0.472 4 Y N 4.757 124.930 120.300 -0.213 0.000 2.369 4 Y HA 0.353 4.903 4.550 0.000 0.000 0.337 4 Y C -1.580 174.181 175.900 -0.232 0.000 0.961 4 Y CA -0.866 57.165 58.100 -0.115 0.000 1.186 4 Y CB 0.433 38.857 38.460 -0.061 0.000 1.139 4 Y HN 0.479 nan 8.280 nan 0.000 0.494 5 F N 4.912 124.413 119.950 -0.750 0.000 2.422 5 F HA 0.468 4.994 4.527 -0.000 0.000 0.333 5 F C 1.105 176.455 175.800 -0.751 0.000 1.095 5 F CA -0.636 57.040 58.000 -0.540 0.000 1.038 5 F CB 1.611 40.435 39.000 -0.294 0.000 1.156 5 F HN 0.417 nan 8.300 nan 0.000 0.483 6 R N 0.806 121.188 120.500 -0.198 0.000 2.334 6 R HA 0.127 4.467 4.340 -0.000 0.000 0.220 6 R C 0.472 176.754 176.300 -0.030 0.000 0.917 6 R CA 0.054 56.087 56.100 -0.112 0.000 1.073 6 R CB 0.036 30.338 30.300 0.003 0.000 1.056 6 R HN 0.344 nan 8.270 nan 0.000 0.506 7 R N 0.000 120.488 120.500 -0.020 0.000 2.786 7 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 7 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 7 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 7 R HN 0.000 nan 8.270 nan 0.000 0.535