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 1lmw_1_C DATA FIRST_RESID 1 DATA SEQUENCE CGQKTLRP 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 1 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.870 109.670 108.800 -0.000 0.000 2.200 2 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.268 2 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.268 2 G C -0.008 174.892 174.900 -0.000 0.000 0.986 2 G CA 1.166 46.266 45.100 -0.000 0.000 0.677 2 G HN 1.302 9.592 8.290 -0.000 0.000 0.532 3 Q N 0.124 119.924 119.800 -0.000 0.000 2.664 3 Q HA 0.328 4.668 4.340 -0.000 0.000 0.223 3 Q C 0.512 176.512 176.000 -0.000 0.000 1.298 3 Q CA -0.029 55.774 55.803 -0.000 0.000 0.965 3 Q CB 0.524 29.262 28.738 -0.000 0.000 1.510 3 Q HN 0.413 8.683 8.270 -0.000 0.000 0.567 4 K N 2.637 123.037 120.400 -0.000 0.000 2.167 4 K HA 0.033 4.353 4.320 -0.000 0.000 0.275 4 K C -0.430 176.170 176.600 -0.000 0.000 1.103 4 K CA -0.194 56.093 56.287 -0.000 0.000 0.963 4 K CB 0.164 32.664 32.500 -0.000 0.000 1.243 4 K HN 0.472 8.722 8.250 -0.000 0.000 0.407 5 T N 2.355 116.909 114.554 -0.000 0.000 2.793 5 T HA 0.106 4.456 4.350 -0.000 0.000 0.289 5 T C -0.064 174.636 174.700 -0.000 0.000 0.956 5 T CA -0.712 61.388 62.100 -0.000 0.000 1.177 5 T CB 0.425 69.293 68.868 -0.000 0.000 0.897 5 T HN 0.326 8.566 8.240 -0.000 0.000 0.533 6 L N 3.583 124.806 121.223 -0.000 0.000 2.334 6 L HA 0.700 5.040 4.340 -0.000 0.000 0.273 6 L C 0.083 176.953 176.870 -0.000 0.000 1.013 6 L CA -0.815 54.025 54.840 -0.000 0.000 0.816 6 L CB 1.826 43.885 42.059 -0.000 0.000 1.278 6 L HN 0.919 9.149 8.230 -0.000 0.000 0.431 7 R N 3.524 124.024 120.500 -0.000 0.000 2.854 7 R HA 0.776 5.116 4.340 -0.000 0.000 0.271 7 R C -2.355 173.945 176.300 -0.000 0.000 0.994 7 R CA -1.431 54.669 56.100 -0.000 0.000 0.945 7 R CB 0.096 30.396 30.300 -0.000 0.000 1.194 7 R HN 0.562 8.832 8.270 -0.000 0.000 0.476 8 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 8 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 8 P CB 0.000 31.700 31.700 -0.000 0.000 0.726