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 1yjo_1_A DATA FIRST_RESID 1 DATA SEQUENCE NNQQNY 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.508 175.510 -0.003 0.000 1.280 1 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 2 N N 0.593 119.292 118.700 -0.002 0.000 2.346 2 N HA 0.279 5.015 4.740 -0.006 0.000 0.289 2 N C -1.718 173.787 175.510 -0.008 0.000 1.027 2 N CA -0.312 52.736 53.050 -0.005 0.000 0.864 2 N CB 1.820 40.309 38.487 0.004 0.000 1.370 2 N HN 0.435 nan 8.380 nan 0.000 0.481 3 Q N 2.544 122.330 119.800 -0.023 0.000 2.292 3 Q HA 0.361 4.697 4.340 -0.006 0.000 0.270 3 Q C -1.546 174.408 176.000 -0.077 0.000 1.024 3 Q CA -0.547 55.236 55.803 -0.033 0.000 0.768 3 Q CB 1.136 29.857 28.738 -0.030 0.000 1.250 3 Q HN 0.598 nan 8.270 nan 0.000 0.447 4 Q N 2.704 122.442 119.800 -0.104 0.000 2.330 4 Q HA 0.476 4.813 4.340 -0.006 0.000 0.269 4 Q C -1.143 174.658 176.000 -0.331 0.000 1.022 4 Q CA -0.727 54.903 55.803 -0.289 0.000 0.796 4 Q CB 1.856 30.368 28.738 -0.377 0.000 1.271 4 Q HN 0.499 nan 8.270 nan 0.000 0.450 5 N N 3.049 121.522 118.700 -0.378 0.000 2.569 5 N HA 0.245 4.982 4.740 -0.006 0.000 0.254 5 N C -1.257 174.114 175.510 -0.232 0.000 1.004 5 N CA -0.166 52.766 53.050 -0.197 0.000 0.904 5 N CB 0.961 39.388 38.487 -0.101 0.000 1.165 5 N HN 0.432 nan 8.380 nan 0.000 0.513 6 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 6 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 6 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 6 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 6 Y HN 0.000 nan 8.280 nan 0.000 0.758