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 3o34_1_B DATA FIRST_RESID 22 DATA SEQUENCE TXAARKSAPA TY 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.700 174.700 -0.001 0.000 1.109 22 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 22 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 25 A N 2.140 124.958 122.820 -0.004 0.000 2.531 25 A HA 0.523 4.843 4.320 -0.000 0.000 0.236 25 A C 0.870 178.451 177.584 -0.005 0.000 1.062 25 A CA 0.666 52.700 52.037 -0.004 0.000 0.760 25 A CB -0.028 18.969 19.000 -0.005 0.000 0.995 25 A HN 1.539 nan 8.150 nan 0.000 0.501 26 R N 1.071 121.568 120.500 -0.005 0.000 2.637 26 R HA 0.536 4.876 4.340 -0.000 0.000 0.269 26 R C -0.710 175.586 176.300 -0.007 0.000 1.089 26 R CA -0.361 55.736 56.100 -0.005 0.000 1.177 26 R CB 0.415 30.712 30.300 -0.004 0.000 1.091 26 R HN 0.618 nan 8.270 nan 0.000 0.540 27 K N 0.580 120.975 120.400 -0.008 0.000 2.352 27 K HA 0.337 4.656 4.320 -0.000 0.000 0.240 27 K C 0.243 176.837 176.600 -0.010 0.000 1.017 27 K CA -0.908 55.373 56.287 -0.011 0.000 0.851 27 K CB 1.754 34.246 32.500 -0.015 0.000 1.261 27 K HN 0.457 nan 8.250 nan 0.000 0.451 28 S N -0.258 115.435 115.700 -0.012 0.000 2.428 28 S HA 0.115 4.585 4.470 -0.000 0.000 0.230 28 S C 0.276 174.869 174.600 -0.012 0.000 1.014 28 S CA 0.749 58.942 58.200 -0.010 0.000 0.957 28 S CB -0.073 63.121 63.200 -0.011 0.000 0.784 28 S HN 0.644 nan 8.310 nan 0.000 0.499 29 A N 0.726 123.536 122.820 -0.016 0.000 2.599 29 A HA 0.649 4.968 4.320 -0.000 0.000 0.290 29 A C -3.130 174.439 177.584 -0.024 0.000 1.101 29 A CA -1.560 50.466 52.037 -0.018 0.000 0.674 29 A CB -0.089 18.899 19.000 -0.021 0.000 1.277 29 A HN 0.000 nan 8.150 nan 0.000 0.419 30 P HA 0.264 nan 4.420 nan 0.000 0.262 30 P C 0.716 177.984 177.300 -0.053 0.000 1.182 30 P CA 0.841 63.923 63.100 -0.030 0.000 0.761 30 P CB 0.835 32.523 31.700 -0.021 0.000 0.795 31 A N 2.213 125.004 122.820 -0.047 0.000 2.123 31 A HA 0.101 4.421 4.320 -0.000 0.000 0.214 31 A C 1.100 178.631 177.584 -0.089 0.000 1.152 31 A CA 1.413 53.414 52.037 -0.060 0.000 0.728 31 A CB -0.146 18.831 19.000 -0.039 0.000 0.814 31 A HN 0.560 nan 8.150 nan 0.000 0.464 32 T N -3.123 111.383 114.554 -0.080 0.000 2.812 32 T HA 0.530 4.880 4.350 -0.000 0.000 0.294 32 T C -0.960 173.704 174.700 -0.059 0.000 1.159 32 T CA -0.671 61.372 62.100 -0.096 0.000 1.008 32 T CB 0.485 69.341 68.868 -0.021 0.000 1.289 32 T HN 0.089 nan 8.240 nan 0.000 0.514 33 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 33 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 33 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 33 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 33 Y HN 0.000 nan 8.280 nan 0.000 0.758