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 1gha_1_P DATA FIRST_RESID 571 DATA SEQUENCE PGVY 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 571 P HA 0.000 nan 4.420 nan 0.000 0.216 571 P C 0.000 177.300 177.300 0.001 0.000 1.155 571 P CA 0.000 63.113 63.100 0.021 0.000 0.800 571 P CB 0.000 31.732 31.700 0.054 0.000 0.726 572 G N -0.648 108.153 108.800 0.001 0.000 2.376 572 G HA2 -0.131 3.829 3.960 0.000 0.000 0.208 572 G HA3 -0.131 3.829 3.960 0.000 0.000 0.208 572 G C -0.159 174.626 174.900 -0.192 0.000 1.032 572 G CA 0.079 45.144 45.100 -0.058 0.000 0.641 572 G HN 0.641 nan 8.290 nan 0.000 0.503 573 V N 2.031 121.861 119.914 -0.139 0.000 2.617 573 V HA 0.759 4.879 4.120 0.000 0.000 0.298 573 V C 0.442 176.503 176.094 -0.055 0.000 1.048 573 V CA -1.093 61.088 62.300 -0.197 0.000 0.964 573 V CB 0.913 32.681 31.823 -0.091 0.000 1.004 573 V HN 0.277 nan 8.190 nan 0.000 0.466 574 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 574 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 574 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 574 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 574 Y HN 0.000 nan 8.280 nan 0.000 0.758