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 1bkv_1_C DATA FIRST_RESID 61 DATA SEQUENCE PXGPXGPXGI TGARGLAGPX GPXGPXGPXG 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 61 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 61 P C 0.000 177.300 177.300 -0.000 0.000 1.155 61 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 61 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 70 I N -0.463 120.107 120.570 -0.000 0.000 2.938 70 I HA 0.531 4.701 4.170 -0.000 0.000 0.285 70 I C 0.971 177.088 176.117 -0.000 0.000 1.182 70 I CA -0.226 61.074 61.300 -0.000 0.000 1.388 70 I CB 0.990 38.990 38.000 -0.000 0.000 1.390 70 I HN 0.626 8.836 8.210 -0.000 0.000 0.600 71 T N 2.453 117.007 114.554 -0.000 0.000 2.926 71 T HA 0.379 4.729 4.350 -0.000 0.000 0.307 71 T C 0.660 175.360 174.700 -0.000 0.000 1.059 71 T CA -0.245 61.855 62.100 -0.000 0.000 1.122 71 T CB 0.819 69.687 68.868 -0.000 0.000 0.972 71 T HN 0.974 9.214 8.240 -0.000 0.000 0.545 72 G N 1.045 109.845 108.800 -0.000 0.000 2.667 72 G HA2 0.490 4.450 3.960 -0.000 0.000 0.250 72 G HA3 0.490 4.450 3.960 -0.000 0.000 0.250 72 G C 0.401 175.301 174.900 -0.000 0.000 1.212 72 G CA -0.541 44.559 45.100 -0.000 0.000 0.874 72 G HN 1.244 9.534 8.290 -0.000 0.000 0.561 73 A N 0.031 122.851 122.820 -0.000 0.000 2.429 73 A HA 0.477 4.797 4.320 -0.000 0.000 0.242 73 A C 1.008 178.592 177.584 -0.000 0.000 1.088 73 A CA -0.133 51.904 52.037 -0.000 0.000 0.784 73 A CB 0.159 19.159 19.000 -0.000 0.000 1.038 73 A HN 0.856 9.006 8.150 -0.000 0.000 0.501 74 R N 0.374 120.874 120.500 -0.000 0.000 2.539 74 R HA 0.403 4.743 4.340 -0.000 0.000 0.275 74 R C 0.746 177.046 176.300 -0.000 0.000 1.077 74 R CA 0.352 56.452 56.100 -0.000 0.000 1.097 74 R CB 0.394 30.694 30.300 -0.000 0.000 1.018 74 R HN 0.916 9.186 8.270 -0.000 0.000 0.483 75 G N 3.227 112.027 108.800 -0.000 0.000 2.690 75 G HA2 0.118 4.078 3.960 -0.000 0.000 0.239 75 G HA3 0.118 4.078 3.960 -0.000 0.000 0.239 75 G C 0.003 174.903 174.900 -0.000 0.000 1.233 75 G CA -0.626 44.474 45.100 -0.000 0.000 0.847 75 G HN 0.503 8.793 8.290 -0.000 0.000 0.588 76 L N 0.419 121.642 121.223 -0.000 0.000 2.475 76 L HA 0.432 4.772 4.340 -0.000 0.000 0.253 76 L C 1.352 178.222 176.870 -0.000 0.000 1.198 76 L CA -0.733 54.107 54.840 -0.000 0.000 0.814 76 L CB 0.459 42.517 42.059 -0.000 0.000 1.134 76 L HN 0.630 8.860 8.230 -0.000 0.000 0.478 77 A N 0.350 123.170 122.820 -0.000 0.000 2.425 77 A HA 0.468 4.788 4.320 -0.000 0.000 0.242 77 A C 0.483 178.067 177.584 -0.000 0.000 1.077 77 A CA 0.221 52.258 52.037 -0.000 0.000 0.781 77 A CB 0.067 19.067 19.000 -0.000 0.000 1.020 77 A HN 0.792 8.942 8.150 -0.000 0.000 0.494 78 G N 0.780 109.580 108.800 -0.000 0.000 2.621 78 G HA2 0.497 4.457 3.960 -0.000 0.000 0.271 78 G HA3 0.497 4.457 3.960 -0.000 0.000 0.271 78 G C -1.729 173.171 174.900 -0.000 0.000 1.236 78 G CA -0.686 44.414 45.100 -0.000 0.000 0.958 78 G HN 0.725 9.015 8.290 -0.000 0.000 0.512 90 G N 0.000 108.800 108.800 -0.000 0.000 5.446 90 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 90 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 90 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 90 G HN 0.000 8.290 8.290 -0.000 0.000 0.925