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 1mw4_5_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 0.543 120.343 119.800 -0.000 0.000 2.834 1136 Q HA 0.286 4.626 4.340 -0.000 0.000 0.271 1136 Q C -2.232 173.768 176.000 -0.000 0.000 1.196 1136 Q CA -1.580 54.223 55.803 -0.000 0.000 1.063 1136 Q CB 0.199 28.937 28.738 -0.000 0.000 1.265 1136 Q HN -0.006 8.264 8.270 -0.000 0.000 0.526 1137 P HA -0.039 4.381 4.420 -0.000 0.000 0.266 1137 P C -1.590 175.710 177.300 -0.000 0.000 1.215 1137 P CA 0.427 63.527 63.100 -0.000 0.000 0.763 1137 P CB 0.534 32.234 31.700 -0.000 0.000 0.806 1141 N N 4.057 122.757 118.700 -0.000 0.000 2.111 1141 N HA -0.277 4.463 4.740 -0.000 0.000 0.197 1141 N C -0.319 175.191 175.510 -0.000 0.000 1.011 1141 N CA 2.275 55.325 53.050 -0.000 0.000 0.880 1141 N CB 0.054 38.541 38.487 -0.000 0.000 1.031 1141 N HN 0.349 8.729 8.380 -0.000 0.000 0.444 1142 Q N -6.727 113.073 119.800 -0.000 0.000 2.958 1142 Q HA 0.166 4.568 4.340 -0.000 -0.062 0.332 1142 Q C -2.824 173.176 176.000 -0.000 0.000 0.782 1142 Q CA -0.939 54.864 55.803 -0.000 0.000 0.958 1142 Q CB -0.630 28.108 28.738 -0.000 0.000 1.372 1142 Q HN -0.539 7.784 8.270 -0.000 -0.053 0.485 1143 P HA 0.111 4.531 4.420 -0.000 0.000 0.259 1143 P C -1.543 175.757 177.300 -0.000 0.000 1.480 1143 P CA 0.557 63.657 63.100 -0.000 0.000 0.842 1143 P CB -0.392 31.308 31.700 -0.000 0.000 1.513 1144 D N 0.000 120.400 120.400 -0.000 0.000 6.856 1144 D HA 0.000 4.640 4.640 -0.000 0.000 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 8.188 8.370 -0.000 0.181 0.683