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 1pdq_1_B DATA FIRST_RESID 20 DATA SEQUENCE LATKAARXS 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 20 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 20 L C 0.000 176.870 176.870 -0.000 0.000 1.165 20 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 20 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 21 A N 0.946 123.766 122.820 -0.000 0.000 2.030 21 A HA 0.301 4.621 4.320 -0.000 0.000 0.215 21 A C 1.071 178.655 177.584 -0.000 0.000 1.164 21 A CA 1.199 53.236 52.037 -0.000 0.000 0.697 21 A CB -0.483 18.517 19.000 -0.000 0.000 0.827 21 A HN 0.404 8.554 8.150 -0.000 0.000 0.457 22 T N 1.975 116.529 114.554 -0.000 0.000 2.888 22 T HA 0.289 4.639 4.350 -0.000 0.000 0.301 22 T C -0.223 174.477 174.700 -0.000 0.000 1.001 22 T CA 0.497 62.596 62.100 -0.000 0.000 1.147 22 T CB 0.318 69.186 68.868 -0.000 0.000 0.931 22 T HN 0.313 8.553 8.240 -0.000 0.000 0.541 23 K N 2.155 122.555 120.400 -0.000 0.000 2.483 23 K HA 0.595 4.915 4.320 -0.000 0.000 0.256 23 K C -0.229 176.371 176.600 -0.000 0.000 0.961 23 K CA -0.622 55.665 56.287 -0.000 0.000 0.873 23 K CB 1.827 34.327 32.500 -0.000 0.000 1.107 23 K HN 0.659 8.909 8.250 -0.000 0.000 0.432 24 A N 2.321 125.141 122.820 -0.000 0.000 2.371 24 A HA 0.732 5.052 4.320 -0.000 0.000 0.257 24 A C -0.375 177.209 177.584 -0.000 0.000 1.089 24 A CA -0.182 51.855 52.037 -0.000 0.000 0.794 24 A CB 0.558 19.558 19.000 -0.000 0.000 1.029 24 A HN 0.774 8.924 8.150 -0.000 0.000 0.488 25 A N 1.643 124.463 122.820 -0.000 0.000 2.589 25 A HA 0.679 4.999 4.320 -0.000 0.000 0.296 25 A C -0.170 177.414 177.584 -0.000 0.000 1.062 25 A CA -0.633 51.404 52.037 -0.000 0.000 0.686 25 A CB 0.982 19.982 19.000 -0.000 0.000 1.282 25 A HN 0.991 9.141 8.150 -0.000 0.000 0.404 28 S N 0.000 115.700 115.700 -0.000 0.000 2.498 28 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 28 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 28 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 28 S HN 0.000 8.310 8.310 -0.000 0.000 0.517