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 2cii_1_C DATA FIRST_RESID 6 DATA SEQUENCE YPAL 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 6 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 6 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 6 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 6 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 7 P HA 0.642 nan 4.420 nan 0.000 0.275 7 P C -0.511 176.837 177.300 0.080 0.000 1.228 7 P CA -0.406 62.746 63.100 0.087 0.000 0.786 7 P CB 1.312 33.050 31.700 0.063 0.000 0.927 8 A N 2.389 125.240 122.820 0.051 0.000 2.296 8 A HA 0.351 4.671 4.320 -0.000 0.000 0.264 8 A C 0.778 178.378 177.584 0.026 0.000 1.097 8 A CA -0.696 51.362 52.037 0.036 0.000 0.811 8 A CB -0.141 18.875 19.000 0.026 0.000 1.072 8 A HN 0.642 nan 8.150 nan 0.000 0.495 9 L N 0.000 121.233 121.223 0.016 0.000 2.949 9 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 9 L CA 0.000 54.847 54.840 0.011 0.000 0.813 9 L CB 0.000 42.062 42.059 0.005 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502