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 2wp1_1_Q DATA FIRST_RESID 14 DATA SEQUENCE KAPRXQLATK 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 14 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 14 K C 0.000 176.600 176.600 -0.000 0.000 0.988 14 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 14 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 15 A N 1.792 124.612 122.820 -0.000 0.000 2.354 15 A HA 0.864 5.184 4.320 -0.000 0.000 0.321 15 A C -2.506 175.078 177.584 -0.000 0.000 1.125 15 A CA -1.279 50.758 52.037 -0.000 0.000 0.799 15 A CB 0.476 19.476 19.000 -0.000 0.000 1.293 15 A HN 0.226 8.376 8.150 -0.000 0.000 0.452 16 P HA 0.290 4.710 4.420 -0.000 0.000 0.270 16 P C -0.562 176.738 177.300 -0.000 0.000 1.242 16 P CA 0.013 63.113 63.100 -0.000 0.000 0.768 16 P CB 0.722 32.422 31.700 -0.000 0.000 0.820 20 L N 1.251 122.474 121.223 -0.000 0.000 2.289 20 L HA 0.581 4.921 4.340 -0.000 0.000 0.285 20 L C 1.439 178.309 176.870 -0.000 0.000 1.049 20 L CA -0.425 54.416 54.840 -0.000 0.000 0.804 20 L CB 1.310 43.369 42.059 -0.000 0.000 1.195 20 L HN 0.871 9.101 8.230 -0.000 0.000 0.428 21 A N 1.473 124.293 122.820 -0.000 0.000 2.076 21 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 21 A C 1.915 179.499 177.584 -0.000 0.000 1.160 21 A CA 1.961 53.998 52.037 -0.000 0.000 0.653 21 A CB -0.728 18.272 19.000 -0.000 0.000 0.801 21 A HN 0.867 9.017 8.150 -0.000 0.000 0.455 22 T N -4.176 110.378 114.554 -0.000 0.000 3.194 22 T HA 0.489 4.839 4.350 -0.000 0.000 0.251 22 T C 0.456 175.156 174.700 -0.000 0.000 1.132 22 T CA 1.400 63.500 62.100 -0.000 0.000 1.028 22 T CB -0.625 68.243 68.868 -0.000 0.000 0.976 22 T HN 1.064 9.304 8.240 -0.000 0.000 0.535 23 K N 0.000 120.400 120.400 -0.000 0.000 2.780 23 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 23 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 23 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 23 K HN 0.000 8.250 8.250 -0.000 0.000 0.543