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 3p4k_1_P DATA FIRST_RESID 8 DATA SEQUENCE AADLRISCNS 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 8 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 8 A C 0.000 177.584 177.584 -0.000 0.000 1.274 8 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 8 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 9 A N -0.257 122.563 122.820 -0.000 0.000 6.086 9 A HA -0.046 4.274 4.320 -0.000 0.000 0.252 9 A C -0.076 177.508 177.584 -0.000 0.000 2.197 9 A CA 0.793 52.830 52.037 -0.000 0.000 0.706 9 A CB -1.346 17.654 19.000 -0.000 0.000 1.023 9 A HN 1.273 9.423 8.150 -0.000 0.000 0.358 10 D N 0.652 121.052 120.400 -0.000 0.000 2.494 10 D HA 0.545 5.185 4.640 -0.000 0.000 0.217 10 D C -0.035 176.265 176.300 -0.000 0.000 1.153 10 D CA 0.132 54.132 54.000 -0.000 0.000 0.954 10 D CB -0.669 40.131 40.800 -0.000 0.000 1.034 10 D HN 0.560 8.930 8.370 -0.000 0.000 0.518 11 L N 2.552 123.775 121.223 -0.000 0.000 2.399 11 L HA 0.470 4.810 4.340 -0.000 0.000 0.266 11 L C 1.086 177.956 176.870 -0.000 0.000 1.114 11 L CA -0.921 53.919 54.840 -0.000 0.000 0.804 11 L CB 0.985 43.044 42.059 -0.000 0.000 1.146 11 L HN 0.049 8.279 8.230 -0.000 0.000 0.451 12 R N 1.597 122.097 120.500 -0.000 0.000 2.441 12 R HA 0.233 4.573 4.340 -0.000 0.000 0.284 12 R C 0.210 176.510 176.300 -0.000 0.000 1.070 12 R CA -0.598 55.502 56.100 -0.000 0.000 1.047 12 R CB 1.058 31.358 30.300 -0.000 0.000 1.016 12 R HN 0.478 8.748 8.270 -0.000 0.000 0.477 13 I N -0.127 120.443 120.570 -0.000 0.000 4.035 13 I HA 0.095 4.265 4.170 -0.000 0.000 0.321 13 I C 0.240 176.357 176.117 -0.000 0.000 1.289 13 I CA 0.747 62.047 61.300 -0.000 0.000 1.236 13 I CB 0.225 38.225 38.000 -0.000 0.000 1.076 13 I HN 0.525 8.735 8.210 -0.000 0.000 0.418 14 S N 0.173 115.873 115.700 -0.000 0.000 2.535 14 S HA 0.668 5.138 4.470 -0.000 0.000 0.272 14 S C -1.013 173.587 174.600 -0.000 0.000 1.149 14 S CA -0.496 57.703 58.200 -0.000 0.000 0.888 14 S CB 0.986 64.186 63.200 -0.000 0.000 1.110 14 S HN 0.259 8.569 8.310 -0.000 0.000 0.463 15 C N 0.713 120.013 119.300 -0.000 0.000 3.307 15 C HA 0.878 5.338 4.460 -0.000 0.000 0.333 15 C C -0.004 174.986 174.990 -0.000 0.000 1.291 15 C CA -0.354 58.664 59.018 -0.000 0.000 1.273 15 C CB 0.483 28.223 27.740 -0.000 0.000 1.580 15 C HN 1.150 9.380 8.230 -0.000 0.000 0.481 16 N N 0.902 119.602 118.700 -0.000 0.000 2.415 16 N HA 0.617 5.357 4.740 -0.000 0.000 0.250 16 N C -0.176 175.334 175.510 -0.000 0.000 1.127 16 N CA 0.829 53.880 53.050 -0.000 0.000 0.945 16 N CB 0.622 39.109 38.487 -0.000 0.000 1.196 16 N HN 1.393 9.773 8.380 -0.000 0.000 0.499 17 S N 0.131 115.831 115.700 -0.000 0.000 2.660 17 S HA 0.726 5.196 4.470 -0.000 0.000 0.264 17 S C -1.606 172.994 174.600 -0.000 0.000 1.131 17 S CA -0.116 58.084 58.200 -0.000 0.000 0.846 17 S CB 0.817 64.017 63.200 -0.000 0.000 1.151 17 S HN 1.274 9.584 8.310 -0.000 0.000 0.486 18 K N 0.000 120.400 120.400 -0.000 0.000 0.000 18 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 18 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 18 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 18 K HN 0.000 8.250 8.250 -0.000 0.000 0.000