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 1jx2_1_C DATA FIRST_RESID 777 DATA SEQUENCE TRGLV 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 777 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 777 T C 0.000 174.700 174.700 -0.000 0.000 1.109 777 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 777 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 778 R N 2.108 122.608 120.500 -0.000 0.000 2.152 778 R HA 0.172 4.512 4.340 -0.000 0.000 0.232 778 R C 2.382 178.682 176.300 -0.000 0.000 1.117 778 R CA 1.602 57.702 56.100 -0.000 0.000 0.981 778 R CB -1.150 29.150 30.300 -0.000 0.000 0.870 778 R HN 0.363 8.633 8.270 -0.000 0.000 0.451 779 G N 1.891 110.691 108.800 -0.000 0.000 2.509 779 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 779 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 779 G C 1.304 176.204 174.900 -0.000 0.000 1.124 779 G CA 0.111 45.211 45.100 -0.000 0.000 0.776 779 G HN 0.219 8.509 8.290 -0.000 0.000 0.547 780 L N 0.913 122.136 121.223 -0.000 0.000 2.821 780 L HA 0.152 4.492 4.340 -0.000 0.000 0.254 780 L C 0.028 176.898 176.870 -0.000 0.000 1.151 780 L CA -0.309 54.531 54.840 -0.000 0.000 0.937 780 L CB -0.496 41.563 42.059 -0.000 0.000 1.141 780 L HN -0.010 8.220 8.230 -0.000 0.000 0.425 781 V N 0.000 119.914 119.914 -0.000 0.000 0.000 781 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 781 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 781 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 781 V HN 0.000 8.190 8.190 -0.000 0.000 0.000