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 3h32_1_M DATA FIRST_RESID 1 DATA SEQUENCE GHRPY 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 0.000 174.949 174.900 0.082 0.000 0.946 1 G CA 0.000 45.142 45.100 0.069 0.000 0.502 2 H N 0.760 119.815 119.070 -0.025 0.000 2.713 2 H HA 0.824 5.380 4.556 0.000 0.000 0.340 2 H C -0.828 174.456 175.328 -0.073 0.000 1.271 2 H CA -1.082 54.943 56.048 -0.038 0.000 1.306 2 H CB 1.599 31.350 29.762 -0.019 0.000 1.839 2 H HN 0.386 nan 8.280 nan 0.000 0.627 3 R N 1.100 121.486 120.500 -0.190 0.000 2.539 3 R HA 0.320 4.660 4.340 0.000 0.000 0.295 3 R C -2.627 173.447 176.300 -0.376 0.000 1.138 3 R CA -1.767 54.150 56.100 -0.305 0.000 0.936 3 R CB 0.937 31.087 30.300 -0.250 0.000 1.182 3 R HN 0.582 nan 8.270 nan 0.000 0.459 4 P HA 0.023 nan 4.420 nan 0.000 0.271 4 P C -0.569 176.522 177.300 -0.348 0.000 1.233 4 P CA 0.224 63.225 63.100 -0.165 0.000 0.795 4 P CB 0.340 32.027 31.700 -0.021 0.000 0.936 5 Y N 0.000 120.315 120.300 0.025 0.000 0.000 5 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 5 Y CA 0.000 58.109 58.100 0.015 0.000 0.000 5 Y CB 0.000 38.470 38.460 0.017 0.000 0.000 5 Y HN 0.000 nan 8.280 nan 0.000 0.000