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 2l75_1_B DATA FIRST_RESID 144 DATA SEQUENCE ARTKQTARXS T 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 144 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 144 A C 0.000 177.584 177.584 -0.000 0.000 1.274 144 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 144 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 145 R N 2.821 123.320 120.500 -0.000 0.000 2.560 145 R HA 0.176 4.516 4.340 -0.000 0.000 0.270 145 R C -0.664 175.636 176.300 -0.000 0.000 1.074 145 R CA -0.122 55.978 56.100 -0.000 0.000 1.140 145 R CB 0.754 31.054 30.300 -0.000 0.000 1.073 145 R HN 0.186 8.456 8.270 -0.000 0.000 0.527 146 T N -0.331 114.223 114.554 -0.000 0.000 2.933 146 T HA 0.178 4.528 4.350 -0.000 0.000 0.305 146 T C -1.060 173.640 174.700 -0.000 0.000 1.092 146 T CA -0.529 61.571 62.100 -0.000 0.000 1.008 146 T CB 1.417 70.285 68.868 -0.000 0.000 1.102 146 T HN -0.015 8.225 8.240 -0.000 0.000 0.469 147 K N 2.601 123.001 120.400 -0.000 0.000 2.185 147 K HA 0.252 4.572 4.320 -0.000 0.000 0.240 147 K C -1.262 175.338 176.600 -0.000 0.000 0.983 147 K CA -0.248 56.039 56.287 -0.000 0.000 0.873 147 K CB 1.151 33.651 32.500 -0.000 0.000 1.118 147 K HN 0.240 8.490 8.250 -0.000 0.000 0.441 148 Q N 2.592 122.392 119.800 -0.000 0.000 2.294 148 Q HA 0.134 4.474 4.340 -0.000 0.000 0.264 148 Q C -1.553 174.447 176.000 -0.000 0.000 0.992 148 Q CA -0.294 55.509 55.803 -0.000 0.000 0.747 148 Q CB 2.645 31.383 28.738 -0.000 0.000 1.262 148 Q HN 0.665 8.935 8.270 -0.000 0.000 0.452 149 T N 1.854 116.408 114.554 -0.000 0.000 2.964 149 T HA 0.159 4.509 4.350 -0.000 0.000 0.161 149 T C -1.086 173.614 174.700 -0.000 0.000 0.859 149 T CA -0.311 61.789 62.100 -0.000 0.000 1.015 149 T CB 0.631 69.499 68.868 -0.000 0.000 2.138 149 T HN 0.037 8.277 8.240 -0.000 0.000 0.367 150 A N 2.741 125.561 122.820 -0.000 0.000 2.978 150 A HA 0.331 4.651 4.320 -0.000 0.000 0.341 150 A C -0.131 177.453 177.584 -0.000 0.000 1.105 150 A CA -0.365 51.672 52.037 -0.000 0.000 0.819 150 A CB -0.382 18.617 19.000 -0.000 0.000 1.080 150 A HN 0.094 8.244 8.150 -0.000 0.000 0.476 154 T N 0.000 114.554 114.554 -0.000 0.000 0.000 154 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 154 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 154 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 154 T HN 0.000 8.240 8.240 -0.000 0.000 0.000