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 2pcu_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNRPV 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 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2 N N -0.074 118.782 118.700 0.260 0.000 2.210 2 N HA 0.226 4.966 4.740 -0.000 0.000 0.203 2 N C -0.526 175.088 175.510 0.173 0.000 1.175 2 N CA 0.025 53.167 53.050 0.153 0.000 0.894 2 N CB 0.727 39.261 38.487 0.078 0.000 1.041 2 N HN 0.504 nan 8.380 nan 0.000 0.506 3 R N 0.953 121.577 120.500 0.206 0.000 2.795 3 R HA 0.470 4.810 4.340 -0.000 0.000 0.275 3 R C -2.474 173.858 176.300 0.054 0.000 0.981 3 R CA -1.432 54.736 56.100 0.113 0.000 0.917 3 R CB 1.502 31.831 30.300 0.048 0.000 1.202 3 R HN -0.054 nan 8.270 nan 0.000 0.469 4 P HA 0.069 nan 4.420 nan 0.000 0.272 4 P C -0.255 176.926 177.300 -0.199 0.000 1.230 4 P CA -0.302 62.735 63.100 -0.105 0.000 0.788 4 P CB 0.755 32.433 31.700 -0.036 0.000 0.949 5 V N 0.000 119.733 119.914 -0.301 0.000 0.000 5 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 5 V CA 0.000 62.132 62.300 -0.280 0.000 0.000 5 V CB 0.000 31.552 31.823 -0.451 0.000 0.000 5 V HN 0.000 nan 8.190 nan 0.000 0.000