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 2aik_1_P DATA FIRST_RESID 68 DATA SEQUENCE LCTPSRA 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 68 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 68 L C 0.000 176.870 176.870 -0.000 0.000 1.165 68 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 68 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 69 C N 0.617 119.917 119.300 -0.000 0.000 2.611 69 C HA 0.466 4.926 4.460 -0.000 0.000 0.282 69 C C 0.739 175.729 174.990 -0.000 0.000 1.321 69 C CA 0.283 59.301 59.018 -0.000 0.000 1.747 69 C CB 0.193 27.933 27.740 -0.000 0.000 2.124 69 C HN 0.809 9.039 8.230 -0.000 0.000 0.531 70 T N 1.664 116.218 114.554 -0.000 0.000 3.071 70 T HA 0.423 4.773 4.350 -0.000 0.000 0.311 70 T C -2.844 171.856 174.700 -0.000 0.000 1.042 70 T CA -0.329 61.771 62.100 -0.000 0.000 1.028 70 T CB 1.674 70.542 68.868 -0.000 0.000 1.068 70 T HN 0.004 8.244 8.240 -0.000 0.000 0.451 71 P HA 0.481 4.901 4.420 -0.000 0.000 0.275 71 P C -0.444 176.856 177.300 -0.000 0.000 1.228 71 P CA -0.477 62.623 63.100 -0.000 0.000 0.786 71 P CB 0.567 32.267 31.700 -0.000 0.000 0.927 72 S N 1.057 116.757 115.700 -0.000 0.000 2.601 72 S HA 0.230 4.700 4.470 -0.000 0.000 0.271 72 S C 0.360 174.960 174.600 -0.000 0.000 1.305 72 S CA -0.667 57.533 58.200 -0.000 0.000 1.022 72 S CB 0.422 63.622 63.200 -0.000 0.000 0.940 72 S HN 0.409 8.719 8.310 -0.000 0.000 0.525 73 R N 1.045 121.545 120.500 -0.000 0.000 2.522 73 R HA 0.411 4.751 4.340 -0.000 0.000 0.284 73 R C -0.193 176.107 176.300 -0.000 0.000 1.032 73 R CA 0.453 56.553 56.100 -0.000 0.000 1.049 73 R CB -0.160 30.140 30.300 -0.000 0.000 0.956 73 R HN 0.724 8.994 8.270 -0.000 0.000 0.422 74 A N 0.000 122.820 122.820 -0.000 0.000 2.254 74 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 74 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 74 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 74 A HN 0.000 8.150 8.150 -0.000 0.000 0.486