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 3pfv_1_C DATA FIRST_RESID 1066 DATA SEQUENCE LQRXSSDPTG 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 1066 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1066 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1066 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1066 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 1067 Q N 0.022 119.822 119.800 -0.000 0.000 3.042 1067 Q HA 0.855 5.195 4.340 -0.000 0.000 0.201 1067 Q C 0.965 176.965 176.000 -0.000 0.000 1.156 1067 Q CA 0.724 56.527 55.803 -0.000 0.000 0.440 1067 Q CB 0.078 28.816 28.738 -0.000 0.000 5.406 1067 Q HN 1.292 9.562 8.270 -0.000 0.000 0.316 1071 S N 1.505 117.205 115.700 -0.000 0.000 2.562 1071 S HA 0.284 4.754 4.470 -0.000 0.000 0.281 1071 S C -0.079 174.521 174.600 -0.000 0.000 1.333 1071 S CA -0.050 58.150 58.200 -0.000 0.000 1.052 1071 S CB 0.072 63.272 63.200 -0.000 0.000 0.884 1071 S HN 0.705 9.015 8.310 -0.000 0.000 0.506 1072 D N 3.149 123.549 120.400 -0.000 0.000 2.662 1072 D HA -0.032 4.608 4.640 -0.000 0.000 0.233 1072 D C -0.943 175.357 176.300 -0.000 0.000 1.129 1072 D CA -1.176 52.824 54.000 -0.000 0.000 0.851 1072 D CB 0.755 41.555 40.800 -0.000 0.000 1.152 1072 D HN 0.206 8.576 8.370 -0.000 0.000 0.507 1073 P HA -0.092 4.328 4.420 -0.000 0.000 0.229 1073 P C 1.003 178.303 177.300 -0.000 0.000 1.160 1073 P CA 0.885 63.985 63.100 -0.000 0.000 0.777 1073 P CB 0.018 31.718 31.700 -0.000 0.000 0.814 1074 T N -4.385 110.169 114.554 -0.000 0.000 3.067 1074 T HA 0.374 4.724 4.350 -0.000 0.000 0.257 1074 T C 1.092 175.792 174.700 -0.000 0.000 1.105 1074 T CA 0.504 62.604 62.100 -0.000 0.000 1.104 1074 T CB -0.655 68.213 68.868 -0.000 0.000 0.925 1074 T HN 0.358 8.598 8.240 -0.000 0.000 0.498 1075 G N 0.000 108.800 108.800 -0.000 0.000 5.446 1075 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1075 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1075 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 1075 G HN 0.000 8.290 8.290 -0.000 0.000 0.925