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 2xji_1_B DATA FIRST_RESID 2 DATA SEQUENCE GScYXXSc 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 2 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 2 G C 0.000 174.962 174.900 0.103 0.000 0.946 2 G CA 0.000 45.159 45.100 0.099 0.000 0.502 3 S N -1.495 114.244 115.700 0.066 0.000 2.603 3 S HA 0.065 4.545 4.470 0.016 0.000 0.220 3 S C 1.394 176.032 174.600 0.063 0.000 0.967 3 S CA 1.240 59.472 58.200 0.053 0.000 0.920 3 S CB -0.834 62.385 63.200 0.032 0.000 0.773 3 S HN 1.698 10.008 8.310 -0.000 0.000 0.529 4 c N -0.608 118.039 118.600 0.079 0.000 2.751 4 c HA 0.563 5.143 4.570 0.016 0.000 0.248 4 c C 0.295 174.447 174.090 0.103 0.000 1.710 4 c CA -1.797 54.575 56.329 0.071 0.000 1.676 4 c CB -2.556 39.975 42.510 0.035 0.000 3.106 4 c HN 0.489 8.719 8.230 -0.000 0.000 0.502 9 c N 0.000 118.598 118.600 -0.004 0.000 2.653 9 c HA 0.000 4.580 4.570 0.016 0.000 0.325 9 c CA 0.000 56.331 56.329 0.003 0.000 1.963 9 c CB 0.000 42.516 42.510 0.009 0.000 2.134 9 c HN 0.000 8.230 8.230 -0.000 0.000 0.568