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 2a25_1_B DATA FIRST_RESID 59 DATA SEQUENCE KPAAVVAPI 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 59 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 59 K C 0.000 176.600 176.600 -0.000 0.000 0.988 59 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 59 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 60 P HA 0.416 4.836 4.420 -0.000 0.000 0.268 60 P C -1.351 175.949 177.300 -0.000 0.000 1.205 60 P CA -0.571 62.529 63.100 -0.000 0.000 0.771 60 P CB 0.831 32.531 31.700 -0.000 0.000 0.858 61 A N 1.089 123.909 122.820 -0.000 0.000 2.414 61 A HA 0.726 5.046 4.320 -0.000 0.000 0.306 61 A C -0.893 176.691 177.584 -0.000 0.000 1.054 61 A CA -0.497 51.541 52.037 -0.000 0.000 0.724 61 A CB 1.866 20.866 19.000 -0.000 0.000 1.267 61 A HN 0.728 8.878 8.150 -0.000 0.000 0.418 62 A N 1.215 124.035 122.820 -0.000 0.000 2.331 62 A HA 0.650 4.970 4.320 -0.000 0.000 0.320 62 A C -0.732 176.852 177.584 -0.000 0.000 1.138 62 A CA -0.451 51.586 52.037 -0.000 0.000 0.790 62 A CB 1.009 20.009 19.000 -0.000 0.000 1.206 62 A HN 1.195 9.345 8.150 -0.000 0.000 0.470 63 V N 3.580 123.494 119.914 -0.000 0.000 2.334 63 V HA 0.330 4.450 4.120 -0.000 0.000 0.267 63 V C -0.212 175.882 176.094 -0.000 0.000 1.040 63 V CA -0.299 62.001 62.300 -0.000 0.000 0.866 63 V CB 0.835 32.658 31.823 -0.000 0.000 1.019 63 V HN 0.590 8.780 8.190 -0.000 0.000 0.468 64 V N 4.577 124.491 119.914 -0.000 0.000 2.417 64 V HA 0.755 4.875 4.120 -0.000 0.000 0.291 64 V C 0.533 176.627 176.094 -0.000 0.000 1.024 64 V CA -0.529 61.771 62.300 -0.000 0.000 0.861 64 V CB 1.664 33.487 31.823 -0.000 0.000 0.985 64 V HN 0.924 9.114 8.190 -0.000 0.000 0.436 65 A N 6.624 129.444 122.820 -0.000 0.000 2.293 65 A HA 0.878 5.198 4.320 -0.000 0.000 0.302 65 A C -2.044 175.540 177.584 -0.000 0.000 1.119 65 A CA -1.279 50.758 52.037 -0.000 0.000 0.823 65 A CB 0.168 19.168 19.000 -0.000 0.000 1.097 65 A HN 0.735 8.885 8.150 -0.000 0.000 0.491 66 P HA 0.421 4.841 4.420 -0.000 0.000 0.280 66 P C -0.357 176.943 177.300 -0.000 0.000 1.244 66 P CA -0.071 63.029 63.100 -0.000 0.000 0.784 66 P CB 0.502 32.202 31.700 -0.000 0.000 0.913 67 I N 0.000 120.570 120.570 -0.000 0.000 2.984 67 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 67 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 67 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 67 I HN 0.000 8.210 8.210 -0.000 0.000 0.494