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 3dsf_1_P DATA FIRST_RESID 44 DATA SEQUENCE LNPDPSQ 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 44 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 44 L C 0.000 176.870 176.870 -0.000 0.000 1.165 44 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 44 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 45 N N 1.864 120.564 118.700 -0.000 0.000 2.585 45 N HA -0.163 4.577 4.740 -0.000 0.000 0.304 45 N C -1.596 173.914 175.510 -0.000 0.000 1.325 45 N CA 0.690 53.740 53.050 -0.000 0.000 0.678 45 N CB 0.621 39.108 38.487 -0.000 0.000 1.015 45 N HN 0.344 8.724 8.380 -0.000 0.000 0.518 46 P HA 0.091 4.511 4.420 -0.000 0.000 0.227 46 P C -0.030 177.270 177.300 -0.000 0.000 1.161 46 P CA 0.972 64.072 63.100 -0.000 0.000 0.788 46 P CB 0.466 32.166 31.700 -0.000 0.000 0.822 47 D N -0.128 120.272 120.400 -0.000 0.000 2.714 47 D HA 0.154 4.794 4.640 -0.000 0.000 0.264 47 D C -2.578 173.722 176.300 -0.000 0.000 1.231 47 D CA -1.694 52.306 54.000 -0.000 0.000 0.802 47 D CB 0.552 41.352 40.800 -0.000 0.000 1.319 47 D HN 0.004 8.374 8.370 -0.000 0.000 0.528 48 P HA 0.168 4.588 4.420 -0.000 0.000 0.271 48 P C 0.490 177.790 177.300 -0.000 0.000 1.220 48 P CA -0.199 62.901 63.100 -0.000 0.000 0.768 48 P CB 1.623 33.323 31.700 -0.000 0.000 0.848 49 S N 1.138 116.838 115.700 -0.000 0.000 2.548 49 S HA -0.010 4.460 4.470 -0.000 0.000 0.215 49 S C 0.319 174.919 174.600 -0.000 0.000 0.976 49 S CA -0.053 58.147 58.200 -0.000 0.000 0.908 49 S CB -0.210 62.990 63.200 -0.000 0.000 0.781 49 S HN 0.549 8.859 8.310 -0.000 0.000 0.519 50 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 50 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 50 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 50 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 50 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481