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 1pnn_1_C DATA FIRST_RESID 10 DATA SEQUENCE HGSSGH 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 10 H HA 0.000 4.561 4.556 0.009 0.000 0.296 10 H C 0.000 175.334 175.328 0.009 0.000 0.993 10 H CA 0.000 56.053 56.048 0.007 0.000 1.023 10 H CB 0.000 29.766 29.762 0.006 0.000 1.292 11 G N 2.415 110.809 108.800 -0.676 0.000 4.250 11 G HA2 -0.364 3.224 3.960 -0.620 0.000 0.249 11 G HA3 -0.364 3.457 3.960 -0.232 0.000 0.249 11 G C 0.140 174.880 174.900 -0.267 0.000 1.150 11 G CA 1.092 45.916 45.100 -0.461 0.000 0.632 11 G HN 0.096 8.014 8.290 -0.621 0.000 0.837 12 S N 0.085 115.674 115.700 -0.186 0.000 2.565 12 S HA 0.026 4.449 4.470 -0.079 0.000 0.274 12 S C -0.106 174.453 174.600 -0.069 0.000 1.309 12 S CA -0.115 58.027 58.200 -0.096 0.000 1.043 12 S CB 0.958 64.126 63.200 -0.053 0.000 0.939 12 S HN -0.246 7.885 8.310 -0.187 0.067 0.504 13 S N 5.257 120.936 115.700 -0.035 0.000 2.540 13 S HA 0.177 4.645 4.470 -0.004 0.000 0.222 13 S C 0.637 175.253 174.600 0.027 0.000 1.008 13 S CA -0.016 58.179 58.200 -0.008 0.000 0.939 13 S CB 1.073 64.266 63.200 -0.013 0.000 0.865 13 S HN 0.183 8.472 8.310 -0.034 0.000 0.499 14 G N 1.864 110.679 108.800 0.025 0.000 2.483 14 G HA2 0.030 4.018 3.960 0.047 0.000 0.248 14 G HA3 0.030 4.002 3.960 0.020 0.000 0.248 14 G C -1.819 173.142 174.900 0.101 0.000 1.248 14 G CA 0.147 45.274 45.100 0.045 0.000 0.838 14 G HN -0.516 7.776 8.290 0.004 0.000 0.566 15 H N 0.000 119.063 119.070 -0.011 0.000 2.539 15 H HA 0.000 4.551 4.556 -0.008 0.000 0.296 15 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 15 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 15 H HN 0.000 8.347 8.280 0.112 0.000 0.496