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 3k22_1_H DATA FIRST_RESID 741 DATA SEQUENCE ENALLRYLLD K 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 741 E HA 0.000 nan 4.350 nan 0.000 0.291 741 E C 0.000 176.608 176.600 0.014 0.000 1.382 741 E CA 0.000 56.407 56.400 0.011 0.000 0.976 741 E CB 0.000 29.705 29.700 0.008 0.000 0.812 742 N N 0.699 119.410 118.700 0.017 0.000 2.448 742 N HA 0.267 5.007 4.740 0.000 0.000 0.250 742 N C 0.467 175.996 175.510 0.032 0.000 1.136 742 N CA 0.798 53.861 53.050 0.021 0.000 0.953 742 N CB 0.926 39.425 38.487 0.021 0.000 1.251 742 N HN 0.572 nan 8.380 nan 0.000 0.502 743 A N 3.904 126.741 122.820 0.029 0.000 1.940 743 A HA -0.181 4.139 4.320 0.000 0.000 0.219 743 A C 1.904 179.532 177.584 0.074 0.000 1.176 743 A CA 0.945 53.007 52.037 0.040 0.000 0.631 743 A CB -0.312 18.698 19.000 0.017 0.000 0.814 743 A HN 0.608 nan 8.150 nan 0.000 0.446 744 L N -0.936 120.324 121.223 0.063 0.000 2.072 744 L HA -0.035 4.305 4.340 0.000 0.000 0.205 744 L C 2.215 179.166 176.870 0.136 0.000 1.079 744 L CA 1.824 56.727 54.840 0.105 0.000 0.752 744 L CB -0.733 41.362 42.059 0.061 0.000 0.906 744 L HN 0.352 nan 8.230 nan 0.000 0.436 745 L N 0.056 121.326 121.223 0.078 0.000 1.990 745 L HA -0.245 4.095 4.340 0.000 0.000 0.213 745 L C 2.763 179.667 176.870 0.056 0.000 1.072 745 L CA 2.159 57.033 54.840 0.057 0.000 0.755 745 L CB -0.822 41.258 42.059 0.034 0.000 0.889 745 L HN 0.358 nan 8.230 nan 0.000 0.432 746 R N -1.954 118.583 120.500 0.062 0.000 2.103 746 R HA -0.283 4.057 4.340 0.000 0.000 0.242 746 R C 2.437 178.779 176.300 0.071 0.000 1.142 746 R CA 2.175 58.307 56.100 0.055 0.000 0.960 746 R CB -0.721 29.613 30.300 0.056 0.000 0.858 746 R HN 0.579 nan 8.270 nan 0.000 0.439 747 Y N 1.049 121.349 120.300 -0.000 0.000 2.097 747 Y HA -0.215 4.335 4.550 -0.000 0.000 0.282 747 Y C 1.864 177.764 175.900 -0.000 0.000 1.152 747 Y CA 1.851 59.951 58.100 -0.000 0.000 1.136 747 Y CB -0.411 38.049 38.460 -0.000 0.000 0.975 747 Y HN 0.043 nan 8.280 nan 0.000 0.498 748 L N -0.455 120.699 121.223 -0.114 0.000 2.083 748 L HA -0.240 4.100 4.340 0.000 0.000 0.209 748 L C 2.491 179.253 176.870 -0.180 0.000 1.083 748 L CA 1.200 55.919 54.840 -0.202 0.000 0.752 748 L CB -0.620 41.428 42.059 -0.018 0.000 0.899 748 L HN 0.321 nan 8.230 nan 0.000 0.433 749 L N -0.554 120.608 121.223 -0.103 0.000 2.017 749 L HA -0.233 4.107 4.340 0.000 0.000 0.208 749 L C 2.299 179.106 176.870 -0.106 0.000 1.073 749 L CA 1.336 56.128 54.840 -0.079 0.000 0.745 749 L CB -0.472 41.563 42.059 -0.039 0.000 0.894 749 L HN 0.248 nan 8.230 nan 0.000 0.432 750 D N -0.200 120.126 120.400 -0.122 0.000 2.194 750 D HA 0.043 4.683 4.640 0.000 0.000 0.204 750 D C 0.827 177.027 176.300 -0.167 0.000 0.964 750 D CA 1.168 55.103 54.000 -0.108 0.000 0.846 750 D CB 0.351 41.117 40.800 -0.056 0.000 0.962 750 D HN 0.229 nan 8.370 nan 0.000 0.490 751 K N 0.000 120.199 120.400 -0.335 0.000 0.000 751 K HA 0.000 4.320 4.320 0.000 0.000 0.000 751 K CA 0.000 56.063 56.287 -0.374 0.000 0.000 751 K CB 0.000 32.340 32.500 -0.267 0.000 0.000 751 K HN 0.000 nan 8.250 nan 0.000 0.000