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 3i90_1_D DATA FIRST_RESID 19 DATA SEQUENCE QLATKAARXS 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 19 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 19 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 19 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 19 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 20 L N 2.136 123.359 121.223 -0.000 0.000 2.280 20 L HA 0.798 5.138 4.340 -0.000 0.000 0.287 20 L C -0.020 176.850 176.870 -0.000 0.000 1.023 20 L CA 0.522 55.362 54.840 -0.000 0.000 0.819 20 L CB 0.849 42.908 42.059 -0.000 0.000 1.212 20 L HN 1.018 9.248 8.230 -0.000 0.000 0.420 21 A N 2.521 125.341 122.820 -0.000 0.000 5.781 21 A HA -0.130 4.190 4.320 -0.000 0.000 0.202 21 A C 0.162 177.746 177.584 -0.000 0.000 2.550 21 A CA -0.021 52.016 52.037 -0.000 0.000 0.689 21 A CB -1.495 17.505 19.000 -0.000 0.000 0.711 21 A HN 0.823 8.973 8.150 -0.000 0.000 0.316 22 T N -0.358 114.196 114.554 -0.000 0.000 2.908 22 T HA 0.456 4.806 4.350 -0.000 0.000 0.325 22 T C -0.005 174.695 174.700 -0.000 0.000 1.092 22 T CA 1.037 63.137 62.100 -0.000 0.000 1.125 22 T CB 0.044 68.912 68.868 -0.000 0.000 1.016 22 T HN 0.784 9.024 8.240 -0.000 0.000 0.550 23 K N 1.240 121.640 120.400 -0.000 0.000 2.323 23 K HA 0.625 4.945 4.320 -0.000 0.000 0.259 23 K C -0.381 176.219 176.600 -0.000 0.000 0.947 23 K CA -0.851 55.436 56.287 -0.000 0.000 0.819 23 K CB 2.103 34.603 32.500 -0.000 0.000 1.109 23 K HN 0.838 9.088 8.250 -0.000 0.000 0.429 24 A N 1.999 124.819 122.820 -0.000 0.000 2.327 24 A HA 0.761 5.081 4.320 -0.000 0.000 0.283 24 A C -0.685 176.899 177.584 -0.000 0.000 1.127 24 A CA -0.360 51.677 52.037 -0.000 0.000 0.810 24 A CB 0.754 19.754 19.000 -0.000 0.000 1.066 24 A HN 0.741 8.891 8.150 -0.000 0.000 0.492 25 A N 2.263 125.083 122.820 -0.000 0.000 2.520 25 A HA 0.703 5.023 4.320 -0.000 0.000 0.298 25 A C -0.045 177.539 177.584 -0.000 0.000 1.051 25 A CA -0.669 51.368 52.037 -0.000 0.000 0.690 25 A CB 1.019 20.019 19.000 -0.000 0.000 1.281 25 A HN 0.987 9.137 8.150 -0.000 0.000 0.402 28 S N 0.000 115.700 115.700 -0.000 0.000 2.498 28 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 28 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 28 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 28 S HN 0.000 8.310 8.310 -0.000 0.000 0.517