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 2a6k_1_P DATA FIRST_RESID 3 DATA SEQUENCE GDNLTNHNLR 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.895 174.900 -0.008 0.000 0.946 3 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 4 D N 0.168 120.563 120.400 -0.007 0.000 2.314 4 D HA 0.467 5.107 4.640 0.000 0.000 0.252 4 D C 0.580 176.874 176.300 -0.010 0.000 1.295 4 D CA 0.464 54.460 54.000 -0.008 0.000 0.995 4 D CB 0.533 41.329 40.800 -0.007 0.000 1.125 4 D HN 0.663 nan 8.370 nan 0.000 0.537 5 N N -1.951 116.742 118.700 -0.011 0.000 5.493 5 N HA 0.116 4.856 4.740 0.000 0.000 0.201 5 N C -1.378 174.121 175.510 -0.017 0.000 1.101 5 N CA -0.630 52.413 53.050 -0.013 0.000 0.709 5 N CB -0.034 38.445 38.487 -0.014 0.000 1.678 5 N HN 0.372 nan 8.380 nan 0.000 0.493 6 L N -0.455 120.758 121.223 -0.018 0.000 0.596 6 L HA -0.208 4.132 4.340 0.000 0.000 0.356 6 L C 0.510 177.366 176.870 -0.023 0.000 0.994 6 L CA 1.625 56.451 54.840 -0.022 0.000 1.223 6 L CB -1.169 40.872 42.059 -0.031 0.000 0.044 6 L HN 0.877 nan 8.230 nan 0.000 0.093 7 T N -0.708 113.829 114.554 -0.027 0.000 2.884 7 T HA 0.787 5.138 4.350 0.000 0.000 0.277 7 T C -0.208 174.469 174.700 -0.038 0.000 0.976 7 T CA -0.113 61.974 62.100 -0.023 0.000 0.956 7 T CB 1.537 70.398 68.868 -0.011 0.000 1.113 7 T HN 1.022 nan 8.240 nan 0.000 0.554 8 N N -0.784 117.908 118.700 -0.013 0.000 2.314 8 N HA 0.317 5.057 4.740 0.000 0.000 0.304 8 N C 0.291 175.845 175.510 0.072 0.000 1.073 8 N CA -0.818 52.234 53.050 0.003 0.000 0.822 8 N CB 0.947 39.449 38.487 0.025 0.000 1.280 8 N HN 1.030 nan 8.380 nan 0.000 0.489 9 H N 0.708 119.778 119.070 -0.000 0.000 2.298 9 H HA 0.429 4.985 4.556 -0.000 0.000 0.331 9 H C -0.280 175.048 175.328 -0.000 0.000 1.161 9 H CA -0.606 55.442 56.048 -0.000 0.000 1.711 9 H CB 0.468 30.230 29.762 -0.000 0.000 1.512 9 H HN 0.520 nan 8.280 nan 0.000 0.604 10 N N -1.181 117.600 118.700 0.134 0.000 6.310 10 N HA -0.087 4.653 4.740 0.000 0.000 0.178 10 N C -0.561 174.774 175.510 -0.291 0.000 1.030 10 N CA 0.000 53.031 53.050 -0.032 0.000 0.836 10 N CB 0.167 38.632 38.487 -0.037 0.000 1.708 10 N HN 0.359 nan 8.380 nan 0.000 0.601 11 L N 0.606 121.718 121.223 -0.185 0.000 2.640 11 L HA 0.348 4.688 4.340 0.000 0.000 0.230 11 L C 0.998 177.788 176.870 -0.134 0.000 1.123 11 L CA 0.476 55.182 54.840 -0.223 0.000 0.900 11 L CB 0.215 42.196 42.059 -0.131 0.000 1.146 11 L HN 0.375 nan 8.230 nan 0.000 0.484 12 R N 0.000 120.444 120.500 -0.094 0.000 2.786 12 R HA 0.000 4.340 4.340 0.000 0.000 0.208 12 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 12 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 12 R HN 0.000 nan 8.270 nan 0.000 0.535