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 3mt6_1_s DATA FIRST_RESID 701 DATA SEQUENCE FSPXA 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 701 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 701 F C 0.000 175.800 175.800 -0.000 0.000 0.967 701 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 701 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 702 S N 1.837 117.586 115.700 0.080 0.000 2.451 702 S HA 0.756 5.226 4.470 0.000 0.000 0.301 702 S C -1.461 173.167 174.600 0.047 0.000 1.116 702 S CA -1.120 57.112 58.200 0.055 0.000 1.093 702 S CB 0.923 64.137 63.200 0.025 0.000 1.017 702 S HN 0.346 nan 8.310 nan 0.000 0.482 705 A N 0.000 122.864 122.820 0.073 0.000 0.000 705 A HA 0.000 4.320 4.320 0.000 0.000 0.000 705 A CA 0.000 52.094 52.037 0.096 0.000 0.000 705 A CB 0.000 19.064 19.000 0.108 0.000 0.000 705 A HN 0.000 nan 8.150 nan 0.000 0.000