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 1awt_1_K DATA FIRST_RESID 101 DATA SEQUENCE HAGPIA 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 101 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 101 H C 0.000 175.328 175.328 -0.000 0.000 0.993 101 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 101 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 102 A N 1.704 124.544 122.820 0.033 0.000 2.327 102 A HA 0.784 5.104 4.320 0.000 0.000 0.283 102 A C 0.660 178.267 177.584 0.039 0.000 1.127 102 A CA 0.422 52.478 52.037 0.032 0.000 0.810 102 A CB 0.899 19.901 19.000 0.003 0.000 1.066 102 A HN 0.869 nan 8.150 nan 0.000 0.492 103 G N 1.551 110.372 108.800 0.035 0.000 2.345 103 G HA2 0.442 4.402 3.960 0.000 0.000 0.310 103 G HA3 0.442 4.402 3.960 0.000 0.000 0.310 103 G C -3.030 171.885 174.900 0.025 0.000 1.476 103 G CA -0.330 44.788 45.100 0.029 0.000 0.978 103 G HN 0.942 nan 8.290 nan 0.000 0.656 104 P HA 0.800 nan 4.420 nan 0.000 0.285 104 P C -0.316 176.992 177.300 0.014 0.000 1.269 104 P CA -0.711 62.397 63.100 0.014 0.000 0.844 104 P CB 1.743 33.449 31.700 0.010 0.000 1.094 105 I N -2.144 118.432 120.570 0.010 0.000 2.957 105 I HA 0.777 4.947 4.170 0.000 0.000 0.310 105 I C 0.204 176.325 176.117 0.006 0.000 1.063 105 I CA -1.453 59.852 61.300 0.008 0.000 1.033 105 I CB 1.748 39.752 38.000 0.006 0.000 1.230 105 I HN 0.429 nan 8.210 nan 0.000 0.447 106 A N 0.000 122.823 122.820 0.005 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.039 52.037 0.003 0.000 0.836 106 A CB 0.000 19.002 19.000 0.003 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486