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 1dkz_1_B DATA FIRST_RESID 1 DATA SEQUENCE NRLLLTG 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 R N 1.541 122.041 120.500 -0.000 0.000 2.494 2 R HA 0.609 4.949 4.340 -0.000 0.000 0.305 2 R C -0.613 175.687 176.300 -0.000 0.000 0.959 2 R CA -0.284 55.816 56.100 -0.000 0.000 0.864 2 R CB 1.053 31.353 30.300 -0.000 0.000 1.159 2 R HN 0.366 8.636 8.270 -0.000 0.000 0.446 3 L N 4.594 125.817 121.223 -0.000 0.000 2.344 3 L HA 0.587 4.927 4.340 -0.000 0.000 0.272 3 L C -0.398 176.472 176.870 -0.000 0.000 1.035 3 L CA -0.998 53.842 54.840 -0.000 0.000 0.807 3 L CB 1.116 43.175 42.059 -0.000 0.000 1.237 3 L HN 0.383 8.613 8.230 -0.000 0.000 0.442 4 L N 2.514 123.738 121.223 -0.000 0.000 2.365 4 L HA 0.528 4.868 4.340 -0.000 0.000 0.273 4 L C -0.195 176.675 176.870 -0.000 0.000 1.000 4 L CA -0.562 54.278 54.840 -0.000 0.000 0.819 4 L CB 2.189 44.248 42.059 -0.000 0.000 1.284 4 L HN 0.437 8.667 8.230 -0.000 0.000 0.418 5 L N 0.965 122.188 121.223 -0.000 0.000 2.490 5 L HA 0.439 4.779 4.340 -0.000 0.000 0.245 5 L C 0.123 176.993 176.870 -0.000 0.000 1.185 5 L CA -0.492 54.348 54.840 -0.000 0.000 0.813 5 L CB 0.779 42.838 42.059 -0.000 0.000 1.233 5 L HN 0.569 8.799 8.230 -0.000 0.000 0.489 6 T N 0.038 114.592 114.554 -0.000 0.000 2.947 6 T HA 0.533 4.883 4.350 -0.000 0.000 0.337 6 T C 0.120 174.820 174.700 -0.000 0.000 1.139 6 T CA -0.616 61.484 62.100 -0.000 0.000 0.992 6 T CB 1.016 69.884 68.868 -0.000 0.000 1.043 6 T HN 0.756 8.996 8.240 -0.000 0.000 0.498 7 G N 0.000 108.800 108.800 -0.000 0.000 5.446 7 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 7 G HN 0.000 8.290 8.290 -0.000 0.000 0.925