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 3hkj_1_C DATA FIRST_RESID 49 DATA SEQUENCE NDKYEPFWE 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 49 N HA 0.000 nan 4.740 nan 0.000 0.220 49 N C 0.000 175.526 175.510 0.026 0.000 1.280 49 N CA 0.000 53.066 53.050 0.027 0.000 0.885 49 N CB 0.000 38.506 38.487 0.031 0.000 1.341 50 D N -0.882 119.542 120.400 0.040 0.000 2.484 50 D HA 0.178 4.812 4.640 -0.010 0.000 0.223 50 D C -1.666 174.670 176.300 0.061 0.000 1.350 50 D CA -0.240 53.773 54.000 0.021 0.000 0.940 50 D CB 0.494 41.318 40.800 0.040 0.000 1.525 50 D HN 0.509 nan 8.370 nan 0.000 0.504 51 K N 2.010 122.422 120.400 0.021 0.000 2.205 51 K HA 0.374 4.688 4.320 -0.010 0.000 0.279 51 K C -0.575 176.033 176.600 0.012 0.000 1.027 51 K CA -0.479 55.858 56.287 0.083 0.000 0.932 51 K CB 1.260 33.795 32.500 0.057 0.000 1.032 51 K HN 0.187 nan 8.250 nan 0.000 0.466 52 Y N 1.132 121.466 120.300 0.057 0.000 2.342 52 Y HA 0.095 4.637 4.550 -0.013 0.000 0.334 52 Y C 0.596 176.563 175.900 0.111 0.000 1.067 52 Y CA -0.817 57.335 58.100 0.086 0.000 1.128 52 Y CB 1.171 39.705 38.460 0.123 0.000 1.200 52 Y HN 0.567 nan 8.280 nan 0.000 0.464 53 E N 4.900 125.229 120.200 0.216 0.000 2.417 53 E HA 0.097 4.441 4.350 -0.010 0.000 0.261 53 E C -2.251 174.517 176.600 0.279 0.000 1.000 53 E CA -1.481 55.031 56.400 0.186 0.000 0.919 53 E CB 0.445 30.227 29.700 0.135 0.000 0.955 53 E HN 0.357 nan 8.360 nan 0.000 0.455 54 P HA 0.024 nan 4.420 nan 0.000 0.269 54 P C -0.924 176.470 177.300 0.157 0.000 1.211 54 P CA 0.531 63.651 63.100 0.033 0.000 0.781 54 P CB 0.246 31.946 31.700 0.001 0.000 0.877 55 F N -2.663 117.358 119.950 0.118 0.000 3.169 55 F HA 0.768 5.292 4.527 -0.004 0.000 0.325 55 F C -1.617 174.355 175.800 0.286 0.000 1.175 55 F CA -0.960 57.121 58.000 0.135 0.000 0.887 55 F CB 0.691 39.728 39.000 0.062 0.000 1.457 55 F HN 0.355 nan 8.300 nan 0.000 0.496 56 W N 1.133 122.678 121.300 0.409 0.000 3.663 56 W HA 0.317 4.976 4.660 -0.002 0.000 0.320 56 W C -0.633 175.956 176.519 0.116 0.000 0.100 56 W CA 0.188 57.690 57.345 0.261 0.000 0.453 56 W CB -0.610 28.944 29.460 0.158 0.000 1.002 56 W HN 1.317 nan 8.180 nan 0.000 0.438 57 E N 0.000 120.468 120.200 0.446 0.000 2.725 57 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 57 E CA 0.000 56.464 56.400 0.106 0.000 0.976 57 E CB 0.000 29.765 29.700 0.109 0.000 0.812 57 E HN 0.000 nan 8.360 nan 0.000 0.440