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 2b1n_1_B DATA FIRST_RESID 1 DATA SEQUENCE KASVG 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 1 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 A N 1.795 124.615 122.820 -0.000 0.000 2.440 2 A HA 0.504 4.824 4.320 -0.000 0.000 0.251 2 A C -0.126 177.458 177.584 -0.000 0.000 1.089 2 A CA 0.055 52.092 52.037 -0.000 0.000 0.779 2 A CB 0.685 19.685 19.000 -0.000 0.000 1.022 2 A HN 0.309 8.459 8.150 -0.000 0.000 0.492 3 S N -0.109 115.591 115.700 -0.000 0.000 2.572 3 S HA 0.399 4.869 4.470 -0.000 0.000 0.279 3 S C 0.362 174.962 174.600 -0.000 0.000 1.341 3 S CA 0.065 58.265 58.200 -0.000 0.000 1.043 3 S CB 0.573 63.773 63.200 -0.000 0.000 0.887 3 S HN 1.317 9.627 8.310 -0.000 0.000 0.516 4 V N -0.344 119.570 119.914 -0.000 0.000 3.001 4 V HA 1.108 5.228 4.120 -0.000 0.000 0.314 4 V C 0.231 176.325 176.094 -0.000 0.000 1.099 4 V CA -0.233 62.067 62.300 -0.000 0.000 0.989 4 V CB 1.340 33.163 31.823 -0.000 0.000 1.040 4 V HN 1.115 9.305 8.190 -0.000 0.000 0.434 5 G N 0.000 108.800 108.800 -0.000 0.000 0.000 5 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 5 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 5 G HN 0.000 8.290 8.290 -0.000 0.000 0.000