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 3o37_1_E DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARKS 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 R N 1.431 121.931 120.500 -0.000 0.000 2.204 2 R HA 0.548 4.888 4.340 -0.000 0.000 0.341 2 R C 0.201 176.501 176.300 -0.000 0.000 1.035 2 R CA 0.656 56.757 56.100 -0.000 0.000 0.887 2 R CB 0.427 30.727 30.300 -0.000 0.000 1.114 2 R HN 1.004 9.274 8.270 -0.000 0.000 0.473 3 T N 0.549 115.103 114.554 -0.000 0.000 2.936 3 T HA 0.475 4.825 4.350 -0.000 0.000 0.282 3 T C -0.379 174.321 174.700 -0.000 0.000 1.003 3 T CA -0.834 61.266 62.100 -0.000 0.000 1.005 3 T CB 1.842 70.710 68.868 -0.000 0.000 1.097 3 T HN 0.514 8.754 8.240 -0.000 0.000 0.532 4 K N 0.078 120.478 120.400 -0.000 0.000 2.477 4 K HA 0.520 4.840 4.320 -0.000 0.000 0.255 4 K C -1.701 174.899 176.600 -0.000 0.000 0.952 4 K CA -0.745 55.542 56.287 -0.000 0.000 0.826 4 K CB 2.111 34.611 32.500 -0.000 0.000 1.331 4 K HN 0.579 8.829 8.250 -0.000 0.000 0.437 5 Q N 1.623 121.423 119.800 -0.000 0.000 2.309 5 Q HA 0.432 4.772 4.340 -0.000 0.000 0.270 5 Q C -1.811 174.189 176.000 -0.000 0.000 1.023 5 Q CA -0.286 55.517 55.803 -0.000 0.000 0.758 5 Q CB 2.072 30.810 28.738 -0.000 0.000 1.247 5 Q HN 0.680 8.950 8.270 -0.000 0.000 0.455 6 T N 1.158 115.712 114.554 -0.000 0.000 2.896 6 T HA 0.852 5.202 4.350 -0.000 0.000 0.297 6 T C -0.682 174.018 174.700 -0.000 0.000 1.108 6 T CA -0.533 61.567 62.100 -0.000 0.000 1.004 6 T CB 1.521 70.389 68.868 -0.000 0.000 1.159 6 T HN 0.656 8.896 8.240 -0.000 0.000 0.499 7 A N 2.155 124.975 122.820 -0.000 0.000 2.520 7 A HA 0.387 4.707 4.320 -0.000 0.000 0.245 7 A C 0.618 178.202 177.584 -0.000 0.000 1.072 7 A CA -0.133 51.904 52.037 -0.000 0.000 0.761 7 A CB -0.000 19.000 19.000 -0.000 0.000 1.004 7 A HN 0.648 8.798 8.150 -0.000 0.000 0.499 8 R N 1.884 122.384 120.500 -0.000 0.000 2.490 8 R HA 0.125 4.465 4.340 -0.000 0.000 0.280 8 R C -0.137 176.163 176.300 -0.000 0.000 1.077 8 R CA -0.468 55.632 56.100 -0.000 0.000 1.065 8 R CB 0.604 30.904 30.300 -0.000 0.000 1.003 8 R HN 0.631 8.901 8.270 -0.000 0.000 0.470 9 K N 2.060 122.460 120.400 -0.000 0.000 2.448 9 K HA 0.008 4.328 4.320 -0.000 0.000 0.278 9 K C 0.498 177.098 176.600 -0.000 0.000 1.009 9 K CA 0.385 56.672 56.287 -0.000 0.000 0.995 9 K CB 0.312 32.812 32.500 -0.000 0.000 0.917 9 K HN 0.705 8.955 8.250 -0.000 0.000 0.481 10 S N 0.000 115.700 115.700 -0.000 0.000 2.498 10 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 10 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 S HN 0.000 8.310 8.310 -0.000 0.000 0.517