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 2f69_1_B DATA FIRST_RESID 186 DATA SEQUENCE SKSXDRKY 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 186 S HA 0.000 nan 4.470 nan 0.000 0.327 186 S C 0.000 174.670 174.600 0.116 0.000 1.055 186 S CA 0.000 58.292 58.200 0.154 0.000 1.107 186 S CB 0.000 63.290 63.200 0.150 0.000 0.593 187 K N 1.915 122.356 120.400 0.068 0.000 3.165 187 K HA 0.397 4.717 4.320 -0.000 0.000 0.259 187 K C -0.008 176.619 176.600 0.044 0.000 1.282 187 K CA -0.119 56.198 56.287 0.050 0.000 1.259 187 K CB -0.079 32.440 32.500 0.032 0.000 1.546 187 K HN 0.645 nan 8.250 nan 0.000 0.384 191 R N 0.669 121.068 120.500 -0.168 0.000 2.539 191 R HA 0.585 4.925 4.340 -0.000 0.000 0.275 191 R C 0.103 176.085 176.300 -0.530 0.000 1.077 191 R CA -0.063 55.797 56.100 -0.400 0.000 1.097 191 R CB 0.517 30.454 30.300 -0.605 0.000 1.018 191 R HN -0.022 nan 8.270 nan 0.000 0.483 192 K N 3.946 124.109 120.400 -0.395 0.000 2.292 192 K HA 0.165 4.485 4.320 -0.000 0.000 0.290 192 K C -1.105 175.285 176.600 -0.350 0.000 1.083 192 K CA 0.001 56.125 56.287 -0.271 0.000 0.918 192 K CB -0.138 32.281 32.500 -0.135 0.000 1.089 192 K HN 0.516 nan 8.250 nan 0.000 0.473 193 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 193 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 193 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 193 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 193 Y HN 0.000 nan 8.280 nan 0.000 0.758