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 1uj0_1_B DATA FIRST_RESID 699 DATA SEQUENCE TPMVNRENK 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 699 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 699 T C 0.000 174.700 174.700 -0.000 0.000 1.109 699 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 699 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 700 P HA 0.551 4.971 4.420 -0.000 0.000 0.271 700 P C -0.362 176.938 177.300 -0.000 0.000 1.218 700 P CA -0.814 62.286 63.100 -0.000 0.000 0.780 700 P CB 0.385 32.085 31.700 -0.000 0.000 0.901 701 M N 2.367 121.967 119.600 -0.000 0.000 2.245 701 M HA 0.147 4.627 4.480 -0.000 0.000 0.344 701 M C -0.880 175.420 176.300 -0.000 0.000 1.170 701 M CA 0.242 55.542 55.300 -0.000 0.000 1.135 701 M CB 0.346 32.946 32.600 -0.000 0.000 1.574 701 M HN 0.101 8.391 8.290 -0.000 0.000 0.452 702 V N 5.487 125.401 119.914 -0.000 0.000 2.547 702 V HA 0.482 4.602 4.120 -0.000 0.000 0.299 702 V C -0.246 175.848 176.094 -0.000 0.000 1.040 702 V CA -0.876 61.424 62.300 -0.000 0.000 0.913 702 V CB 1.779 33.602 31.823 -0.000 0.000 0.992 702 V HN 0.853 9.043 8.190 -0.000 0.000 0.449 703 N N 3.381 122.081 118.700 -0.000 0.000 2.531 703 N HA 0.369 5.109 4.740 -0.000 0.000 0.268 703 N C 0.455 175.965 175.510 -0.000 0.000 1.023 703 N CA -0.484 52.566 53.050 -0.000 0.000 0.896 703 N CB 1.783 40.270 38.487 -0.000 0.000 1.233 703 N HN 0.551 8.931 8.380 -0.000 0.000 0.512 704 R N 1.540 122.040 120.500 -0.000 0.000 2.280 704 R HA 0.023 4.363 4.340 -0.000 0.000 0.195 704 R C 1.267 177.567 176.300 -0.000 0.000 0.935 704 R CA 0.225 56.325 56.100 -0.000 0.000 1.033 704 R CB 0.365 30.665 30.300 -0.000 0.000 0.964 704 R HN 0.628 8.898 8.270 -0.000 0.000 0.489 705 E N 1.910 122.110 120.200 -0.000 0.000 2.267 705 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 705 E C 1.189 177.789 176.600 -0.000 0.000 0.998 705 E CA 1.388 57.788 56.400 -0.000 0.000 0.830 705 E CB 0.084 29.784 29.700 -0.000 0.000 0.751 705 E HN 0.307 8.667 8.360 -0.000 0.000 0.491 706 N N 0.095 118.795 118.700 -0.000 0.000 2.214 706 N HA 0.007 4.747 4.740 -0.000 0.000 0.214 706 N C -0.270 175.240 175.510 -0.000 0.000 1.132 706 N CA -0.210 52.840 53.050 -0.000 0.000 0.856 706 N CB 0.278 38.765 38.487 -0.000 0.000 1.020 706 N HN -0.033 8.347 8.380 -0.000 0.000 0.509 707 K N 0.000 120.400 120.400 -0.000 0.000 2.780 707 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 707 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 707 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 707 K HN 0.000 8.250 8.250 -0.000 0.000 0.543