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 1oex_1_B DATA FIRST_RESID 401 DATA SEQUENCE HPFAXIH 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 401 H HA 0.000 nan 4.556 nan 0.000 0.296 401 H C 0.000 175.378 175.328 0.083 0.000 0.993 401 H CA 0.000 56.072 56.048 0.041 0.000 1.023 401 H CB 0.000 29.794 29.762 0.054 0.000 1.292 402 P HA 0.242 nan 4.420 nan 0.000 0.271 402 P C -0.096 177.285 177.300 0.135 0.000 1.218 402 P CA 0.012 63.217 63.100 0.176 0.000 0.780 402 P CB 0.938 32.689 31.700 0.084 0.000 0.901 403 F N 0.621 120.588 119.950 0.029 0.000 2.422 403 F HA 0.610 5.137 4.527 -0.000 0.000 0.333 403 F C 0.883 176.693 175.800 0.015 0.000 1.095 403 F CA -0.381 57.633 58.000 0.022 0.000 1.038 403 F CB 1.717 40.730 39.000 0.022 0.000 1.156 403 F HN 0.415 nan 8.300 nan 0.000 0.483 407 H N 0.000 119.077 119.070 0.012 0.000 2.539 407 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 407 H CA 0.000 56.054 56.048 0.009 0.000 1.023 407 H CB 0.000 29.767 29.762 0.008 0.000 1.292 407 H HN 0.000 nan 8.280 nan 0.000 0.496