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 1p9u_1_G DATA FIRST_RESID 1441 DATA SEQUENCE VNSTLQ 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 1441 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1441 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1441 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1441 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 1442 N N 0.120 118.820 118.700 -0.000 0.000 3.669 1442 N HA 0.368 5.108 4.740 -0.000 0.000 0.357 1442 N C -0.708 174.802 175.510 -0.000 0.000 1.397 1442 N CA 0.076 53.126 53.050 -0.000 0.000 0.725 1442 N CB 1.141 39.627 38.487 -0.000 0.000 2.980 1442 N HN 0.656 9.036 8.380 -0.000 0.000 0.498 1443 S N -0.340 115.360 115.700 -0.000 0.000 2.576 1443 S HA 0.399 4.869 4.470 -0.000 0.000 0.276 1443 S C -0.886 173.714 174.600 -0.000 0.000 1.339 1443 S CA 0.088 58.288 58.200 -0.000 0.000 1.039 1443 S CB 0.458 63.658 63.200 -0.000 0.000 0.902 1443 S HN 0.385 8.695 8.310 -0.000 0.000 0.516 1444 T N 3.595 118.149 114.554 -0.000 0.000 2.772 1444 T HA 0.335 4.685 4.350 -0.000 0.000 0.288 1444 T C -0.002 174.698 174.700 -0.000 0.000 0.994 1444 T CA -0.552 61.548 62.100 -0.000 0.000 0.951 1444 T CB 0.368 69.236 68.868 -0.000 0.000 0.933 1444 T HN 0.402 8.642 8.240 -0.000 0.000 0.447 1445 L N 4.431 125.654 121.223 -0.000 0.000 2.505 1445 L HA 0.133 4.473 4.340 -0.000 0.000 0.279 1445 L C 1.205 178.075 176.870 -0.000 0.000 1.211 1445 L CA -0.259 54.581 54.840 -0.000 0.000 1.059 1445 L CB -0.498 41.561 42.059 -0.000 0.000 1.340 1445 L HN 0.590 8.820 8.230 -0.000 0.000 0.447 1446 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 1446 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1446 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1446 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 1446 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481