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 2cf9_1_I DATA FIRST_RESID 2 DATA SEQUENCE FEEIP 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 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 2 F C 0.000 175.800 175.800 -0.000 0.000 0.967 2 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 2 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 3 E N 2.765 123.060 120.200 0.159 0.000 2.392 3 E HA 0.102 4.458 4.350 0.009 0.000 0.264 3 E C -0.402 176.264 176.600 0.111 0.000 1.024 3 E CA -0.415 56.045 56.400 0.100 0.000 0.903 3 E CB 0.727 30.465 29.700 0.064 0.000 0.963 3 E HN 0.372 nan 8.360 nan 0.000 0.432 4 E N 3.080 123.322 120.200 0.070 0.000 2.413 4 E HA 0.059 4.414 4.350 0.009 0.000 0.263 4 E C 0.218 176.841 176.600 0.040 0.000 1.015 4 E CA 0.105 56.535 56.400 0.050 0.000 0.916 4 E CB 0.555 30.275 29.700 0.034 0.000 0.947 4 E HN 0.425 nan 8.360 nan 0.000 0.440 5 I N -0.113 120.473 120.570 0.026 0.000 2.428 5 I HA 0.458 4.633 4.170 0.009 0.000 0.296 5 I C -1.804 174.319 176.117 0.011 0.000 0.985 5 I CA -1.912 59.398 61.300 0.017 0.000 1.260 5 I CB 0.460 38.464 38.000 0.006 0.000 1.389 5 I HN 0.215 nan 8.210 nan 0.000 0.484 6 P HA 0.000 nan 4.420 nan 0.000 0.000 6 P CA 0.000 63.104 63.100 0.007 0.000 0.000 6 P CB 0.000 31.704 31.700 0.007 0.000 0.000