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 3ni3_1_K DATA FIRST_RESID 2 DATA SEQUENCE TYFTYXSXXK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.435 174.700 -0.441 0.000 1.109 2 T CA 0.000 61.958 62.100 -0.237 0.000 1.349 2 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 3 Y N 2.438 122.855 120.300 0.196 0.000 2.545 3 Y HA 0.846 5.399 4.550 0.005 0.000 0.348 3 Y C -0.423 175.637 175.900 0.266 0.000 1.002 3 Y CA -1.254 56.935 58.100 0.147 0.000 1.039 3 Y CB 1.820 40.299 38.460 0.032 0.000 1.271 3 Y HN 0.767 nan 8.280 nan 0.000 0.467 4 F N -1.476 118.602 119.950 0.212 0.000 2.693 4 F HA 0.794 5.324 4.527 0.004 0.000 0.309 4 F C -1.007 174.899 175.800 0.178 0.000 1.129 4 F CA -1.156 56.941 58.000 0.162 0.000 0.948 4 F CB 1.212 40.290 39.000 0.130 0.000 1.315 4 F HN 0.413 nan 8.300 nan 0.000 0.447 5 T N -0.405 114.317 114.554 0.279 0.000 2.924 5 T HA 0.865 5.219 4.350 0.006 0.000 0.291 5 T C -1.285 173.627 174.700 0.353 0.000 1.045 5 T CA -0.516 61.683 62.100 0.166 0.000 1.015 5 T CB 2.247 71.129 68.868 0.024 0.000 1.103 5 T HN 1.450 nan 8.240 nan 0.000 0.496 11 K N 0.000 120.227 120.400 -0.289 0.000 2.780 11 K HA 0.000 4.324 4.320 0.006 0.000 0.191 11 K CA 0.000 56.155 56.287 -0.220 0.000 0.838 11 K CB 0.000 32.387 32.500 -0.189 0.000 1.064 11 K HN 0.000 nan 8.250 nan 0.000 0.543