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 1gkt_1_B DATA FIRST_RESID 401 DATA SEQUENCE HPFHXIH 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 4.539 4.556 -0.029 0.000 0.296 401 H C 0.000 175.349 175.328 0.035 0.000 0.993 401 H CA 0.000 56.057 56.048 0.014 0.000 1.023 401 H CB 0.000 29.785 29.762 0.038 0.000 1.292 402 P HA 0.171 4.702 4.420 0.185 0.000 0.268 402 P C -0.199 177.119 177.300 0.031 0.000 1.205 402 P CA 0.201 63.355 63.100 0.091 0.000 0.771 402 P CB 0.672 32.375 31.700 0.005 0.000 0.858 403 F N 1.528 121.507 119.950 0.049 0.000 2.458 403 F HA 0.485 5.058 4.527 0.076 0.000 0.330 403 F C 0.732 176.609 175.800 0.128 0.000 1.082 403 F CA 0.126 58.170 58.000 0.073 0.000 0.995 403 F CB 1.727 40.761 39.000 0.056 0.000 1.170 403 F HN 0.397 nan 8.300 nan 0.000 0.478 407 H N 0.000 119.042 119.070 -0.046 0.000 2.539 407 H HA 0.000 4.539 4.556 -0.029 0.000 0.296 407 H CA 0.000 56.026 56.048 -0.036 0.000 1.023 407 H CB 0.000 29.734 29.762 -0.047 0.000 1.292 407 H HN 0.000 nan 8.280 nan 0.000 0.496