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_A 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 0.000 174.416 174.700 -0.474 0.000 1.109 2 T CA 0.000 61.940 62.100 -0.267 0.000 1.349 2 T CB 0.000 68.818 68.868 -0.083 0.000 0.612 3 Y N 2.329 122.748 120.300 0.198 0.000 2.545 3 Y HA 0.842 5.394 4.550 0.004 0.000 0.348 3 Y C -0.445 175.622 175.900 0.279 0.000 1.002 3 Y CA -1.257 56.935 58.100 0.155 0.000 1.039 3 Y CB 1.818 40.299 38.460 0.035 0.000 1.271 3 Y HN 0.769 nan 8.280 nan 0.000 0.467 4 F N -1.501 118.579 119.950 0.216 0.000 2.713 4 F HA 0.810 5.339 4.527 0.003 0.000 0.311 4 F C -0.970 174.935 175.800 0.174 0.000 1.141 4 F CA -1.184 56.914 58.000 0.165 0.000 0.939 4 F CB 1.212 40.294 39.000 0.138 0.000 1.325 4 F HN 0.407 nan 8.300 nan 0.000 0.453 5 T N -0.506 114.215 114.554 0.278 0.000 2.924 5 T HA 0.862 5.214 4.350 0.004 0.000 0.291 5 T C -1.275 173.635 174.700 0.350 0.000 1.045 5 T CA -0.523 61.672 62.100 0.159 0.000 1.015 5 T CB 2.236 71.115 68.868 0.018 0.000 1.103 5 T HN 1.437 nan 8.240 nan 0.000 0.496 11 K N 0.000 120.207 120.400 -0.322 0.000 2.780 11 K HA 0.000 4.322 4.320 0.004 0.000 0.191 11 K CA 0.000 56.136 56.287 -0.252 0.000 0.838 11 K CB 0.000 32.377 32.500 -0.206 0.000 1.064 11 K HN 0.000 nan 8.250 nan 0.000 0.543