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 1ltj_1_J DATA FIRST_RESID 1 DATA SEQUENCE GHRP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.997 174.900 0.162 0.000 0.946 1 G CA 0.000 45.175 45.100 0.125 0.000 0.502 2 H N -0.575 118.495 119.070 -0.000 0.000 2.713 2 H HA 0.790 5.346 4.556 -0.000 0.000 0.340 2 H C -0.821 174.507 175.328 -0.000 0.000 1.271 2 H CA -1.158 54.890 56.048 -0.000 0.000 1.306 2 H CB 1.465 31.227 29.762 -0.000 0.000 1.839 2 H HN 0.371 nan 8.280 nan 0.000 0.627 3 R N 2.159 122.603 120.500 -0.092 0.000 2.494 3 R HA 0.285 4.625 4.340 -0.000 0.000 0.284 3 R C -1.937 174.311 176.300 -0.088 0.000 1.525 3 R CA -1.415 54.598 56.100 -0.145 0.000 1.460 3 R CB 0.186 30.453 30.300 -0.055 0.000 1.134 3 R HN 0.690 nan 8.270 nan 0.000 0.592 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.100 63.100 0.000 0.000 0.800 4 P CB 0.000 31.714 31.700 0.023 0.000 0.726