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 3c5l_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPHS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.412 177.300 0.187 0.000 1.155 1 P CA 0.000 63.148 63.100 0.080 0.000 0.800 1 P CB 0.000 31.730 31.700 0.050 0.000 0.726 2 P HA 0.277 nan 4.420 nan 0.000 0.266 2 P C -0.312 177.092 177.300 0.172 0.000 1.193 2 P CA 0.573 63.736 63.100 0.105 0.000 0.770 2 P CB 0.164 31.881 31.700 0.027 0.000 0.836 3 H N -1.824 117.246 119.070 -0.000 0.000 2.948 3 H HA 0.434 4.990 4.556 -0.000 0.000 0.315 3 H C -0.697 174.631 175.328 -0.000 0.000 1.360 3 H CA -0.939 55.108 56.048 -0.000 0.000 1.125 3 H CB 0.231 29.993 29.762 -0.000 0.000 1.844 3 H HN 0.393 nan 8.280 nan 0.000 0.529 4 S N 0.000 115.719 115.700 0.032 0.000 2.498 4 S HA 0.000 4.470 4.470 0.000 0.000 0.327 4 S CA 0.000 58.187 58.200 -0.023 0.000 1.107 4 S CB 0.000 63.213 63.200 0.021 0.000 0.593 4 S HN 0.000 nan 8.310 nan 0.000 0.517