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 1asj_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 -0.055 115.645 115.700 -0.000 0.000 2.546 7 S HA 0.747 5.217 4.470 -0.000 0.000 0.272 7 S C -1.079 173.521 174.600 -0.000 0.000 1.140 7 S CA -0.350 57.850 58.200 -0.000 0.000 0.920 7 S CB 2.007 65.207 63.200 -0.000 0.000 1.083 7 S HN 0.462 8.772 8.310 -0.000 0.000 0.476 8 S N 1.694 117.394 115.700 -0.000 0.000 2.454 8 S HA 0.671 5.141 4.470 -0.000 0.000 0.306 8 S C -0.620 173.980 174.600 -0.000 0.000 1.100 8 S CA -0.519 57.681 58.200 -0.000 0.000 1.087 8 S CB 1.603 64.803 63.200 -0.000 0.000 1.019 8 S HN 0.586 8.896 8.310 -0.000 0.000 0.480 9 S N 2.958 118.658 115.700 -0.000 0.000 2.669 9 S HA 0.584 5.054 4.470 -0.000 0.000 0.315 9 S C 0.027 174.628 174.600 -0.000 0.000 1.106 9 S CA -0.681 57.519 58.200 -0.000 0.000 1.107 9 S CB 0.009 63.209 63.200 -0.000 0.000 0.990 9 S HN 0.802 9.112 8.310 -0.000 0.000 0.471 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