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 1ar7_1_0 DATA FIRST_RESID 6 DATA SEQUENCE GSSST 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 6 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 7 S N -0.214 115.486 115.700 -0.000 0.000 2.541 7 S HA 0.790 5.260 4.470 -0.000 0.000 0.271 7 S C -1.077 173.523 174.600 -0.000 0.000 1.133 7 S CA -0.372 57.828 58.200 -0.000 0.000 0.876 7 S CB 2.060 65.260 63.200 -0.000 0.000 1.105 7 S HN 0.505 8.815 8.310 -0.000 0.000 0.470 8 S N 1.355 117.055 115.700 -0.000 0.000 2.526 8 S HA 0.711 5.181 4.470 -0.000 0.000 0.293 8 S C -0.838 173.762 174.600 -0.000 0.000 1.092 8 S CA -0.568 57.632 58.200 -0.000 0.000 0.980 8 S CB 1.836 65.036 63.200 -0.000 0.000 1.048 8 S HN 0.551 8.861 8.310 -0.000 0.000 0.483 9 S N 2.104 117.804 115.700 -0.000 0.000 2.552 9 S HA 0.743 5.213 4.470 -0.000 0.000 0.314 9 S C -0.302 174.298 174.600 -0.000 0.000 1.099 9 S CA -0.524 57.676 58.200 -0.000 0.000 1.070 9 S CB 0.522 63.722 63.200 -0.000 0.000 0.998 9 S HN 0.773 9.083 8.310 -0.000 0.000 0.474 10 T N 0.000 114.554 114.554 -0.000 0.000 0.000 10 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 10 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 10 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 10 T HN 0.000 8.240 8.240 -0.000 0.000 0.000