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 1i7a_1_E DATA FIRST_RESID 201 DATA SEQUENCE FAF 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 201 F HA 0.000 nan 4.527 nan 0.000 0.279 201 F C 0.000 175.897 175.800 0.162 0.000 0.967 201 F CA 0.000 58.047 58.000 0.078 0.000 1.383 201 F CB 0.000 39.060 39.000 0.100 0.000 1.145 202 A N 0.542 123.574 122.820 0.355 0.000 2.281 202 A HA 0.624 4.945 4.320 0.001 0.000 0.271 202 A C -0.641 177.196 177.584 0.421 0.000 1.196 202 A CA 0.480 52.721 52.037 0.339 0.000 0.807 202 A CB 0.326 19.438 19.000 0.186 0.000 1.138 202 A HN 0.248 nan 8.150 nan 0.000 0.506 203 F N 0.000 119.998 119.950 0.081 0.000 2.286 203 F HA 0.000 4.527 4.527 0.000 0.000 0.279 203 F CA 0.000 58.040 58.000 0.067 0.000 1.383 203 F CB 0.000 39.027 39.000 0.045 0.000 1.145 203 F HN 0.000 nan 8.300 nan 0.000 0.574