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 2q9i_1_T 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 0.000 174.984 174.900 0.140 0.000 0.946 1 G CA 0.000 45.167 45.100 0.112 0.000 0.502 2 H N 0.633 119.703 119.070 -0.000 0.000 2.530 2 H HA 0.837 5.393 4.556 -0.000 0.000 0.342 2 H C -0.798 174.530 175.328 -0.000 0.000 1.312 2 H CA -0.716 55.332 56.048 -0.000 0.000 1.376 2 H CB 1.152 30.914 29.762 -0.000 0.000 1.692 2 H HN 0.312 nan 8.280 nan 0.000 0.622 3 R N 1.734 122.209 120.500 -0.042 0.000 2.472 3 R HA 0.329 4.669 4.340 0.000 0.000 0.294 3 R C -2.143 174.127 176.300 -0.052 0.000 1.243 3 R CA -1.400 54.639 56.100 -0.102 0.000 1.023 3 R CB 0.471 30.747 30.300 -0.040 0.000 1.157 3 R HN 0.655 nan 8.270 nan 0.000 0.530 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 4 P CB 0.000 31.687 31.700 -0.022 0.000 0.726