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 2l4k_1_B DATA FIRST_RESID 1135 DATA SEQUENCE PQPEXVNQPD 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 1135 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1135 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1135 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1135 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 1136 Q N -0.380 119.420 119.800 -0.000 0.000 2.482 1136 Q HA 0.460 4.800 4.340 -0.000 0.000 0.286 1136 Q C -2.051 173.949 176.000 -0.000 0.000 1.007 1136 Q CA -1.018 54.785 55.803 -0.000 0.000 0.801 1136 Q CB 0.521 29.259 28.738 -0.000 0.000 1.455 1136 Q HN -0.163 8.107 8.270 -0.000 0.000 0.398 1137 P HA 0.255 4.675 4.420 -0.000 0.000 0.274 1137 P C -1.284 176.016 177.300 -0.000 0.000 1.246 1137 P CA -0.240 62.860 63.100 -0.000 0.000 0.795 1137 P CB 1.134 32.834 31.700 -0.000 0.000 1.006 1141 N N 1.426 120.126 118.700 -0.000 0.000 2.696 1141 N HA -0.111 4.629 4.740 -0.000 0.000 0.148 1141 N C -1.201 174.309 175.510 -0.000 0.000 1.623 1141 N CA 0.644 53.694 53.050 -0.000 0.000 2.829 1141 N CB -0.417 38.069 38.487 -0.000 0.000 1.380 1141 N HN 0.315 8.695 8.380 -0.000 0.000 1.012 1142 Q N -0.381 119.419 119.800 -0.000 0.000 3.155 1142 Q HA 0.443 4.783 4.340 -0.000 0.000 0.274 1142 Q C -2.006 173.994 176.000 -0.000 0.000 1.049 1142 Q CA -0.474 55.329 55.803 -0.000 0.000 0.634 1142 Q CB 0.566 29.304 28.738 -0.000 0.000 3.817 1142 Q HN -0.100 8.135 8.270 -0.000 0.035 0.313 1143 P HA 0.199 4.619 4.420 -0.000 0.000 0.297 1143 P C -1.466 175.834 177.300 -0.000 0.000 1.331 1143 P CA -0.279 62.821 63.100 -0.000 0.000 0.803 1143 P CB 0.436 32.136 31.700 -0.000 0.000 0.929 1144 D N 0.000 120.400 120.400 -0.000 0.000 6.856 1144 D HA 0.000 4.799 4.640 -0.000 -0.159 0.175 1144 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1144 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 1144 D HN 0.000 8.370 8.370 -0.000 0.000 0.683