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 2b7f_1_J DATA FIRST_RESID 403 DATA SEQUENCE PQVXVMHP 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 403 P HA 0.000 nan 4.420 nan 0.000 0.216 403 P C 0.000 177.301 177.300 0.002 0.000 1.155 403 P CA 0.000 63.101 63.100 0.002 0.000 0.800 403 P CB 0.000 31.701 31.700 0.001 0.000 0.726 404 Q N 0.357 120.158 119.800 0.002 0.000 2.235 404 Q HA 0.711 5.051 4.340 0.000 0.000 0.250 404 Q C -0.395 175.606 176.000 0.003 0.000 0.909 404 Q CA -0.712 55.093 55.803 0.003 0.000 0.910 404 Q CB 2.213 30.952 28.738 0.003 0.000 1.223 404 Q HN 0.266 nan 8.270 nan 0.000 0.432 408 M N 3.419 123.048 119.600 0.050 0.000 2.535 408 M HA 0.597 5.077 4.480 0.000 0.000 0.314 408 M C 0.193 176.561 176.300 0.113 0.000 1.153 408 M CA -0.616 54.726 55.300 0.070 0.000 0.924 408 M CB 2.284 34.911 32.600 0.045 0.000 1.710 408 M HN 0.764 nan 8.290 nan 0.000 0.451 409 H N 1.292 120.362 119.070 -0.000 0.000 1.964 409 H HA 0.255 4.811 4.556 -0.000 0.000 0.305 409 H C -1.851 173.477 175.328 -0.000 0.000 1.823 409 H CA -0.502 55.546 56.048 -0.000 0.000 1.402 409 H CB 0.252 30.014 29.762 -0.000 0.000 1.726 409 H HN 0.289 nan 8.280 nan 0.000 0.586 410 P HA 0.000 nan 4.420 nan 0.000 0.216 410 P CA 0.000 63.010 63.100 -0.150 0.000 0.800 410 P CB 0.000 31.672 31.700 -0.046 0.000 0.726