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 1a9b_1_F DATA FIRST_RESID 1 DATA SEQUENCE LPPLDITPY 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.006 0.000 1.165 1 L CA 0.000 54.843 54.840 0.005 0.000 0.813 1 L CB 0.000 42.061 42.059 0.004 0.000 0.961 2 P HA 0.554 nan 4.420 nan 0.000 0.282 2 P C -2.762 174.544 177.300 0.009 0.000 1.249 2 P CA -0.874 62.231 63.100 0.009 0.000 0.806 2 P CB 0.707 32.413 31.700 0.010 0.000 0.984 3 P HA 0.203 nan 4.420 nan 0.000 0.276 3 P C -0.757 176.550 177.300 0.012 0.000 1.244 3 P CA -0.635 62.471 63.100 0.009 0.000 0.801 3 P CB 0.838 32.543 31.700 0.008 0.000 1.006 4 L N 2.296 123.526 121.223 0.011 0.000 2.315 4 L HA 0.200 4.540 4.340 0.000 0.000 0.283 4 L C -0.035 176.845 176.870 0.017 0.000 1.089 4 L CA 0.128 54.976 54.840 0.013 0.000 0.833 4 L CB -0.605 41.461 42.059 0.011 0.000 1.170 4 L HN 0.263 nan 8.230 nan 0.000 0.442 5 D N 4.344 124.759 120.400 0.025 0.000 2.339 5 D HA 0.110 4.750 4.640 0.000 0.000 0.241 5 D C 0.499 176.820 176.300 0.034 0.000 1.183 5 D CA 0.066 54.087 54.000 0.035 0.000 0.859 5 D CB 0.937 41.771 40.800 0.055 0.000 1.067 5 D HN 0.534 nan 8.370 nan 0.000 0.484 6 I N 2.557 123.144 120.570 0.029 0.000 4.288 6 I HA 0.121 4.291 4.170 0.000 0.000 0.331 6 I C -0.017 176.118 176.117 0.031 0.000 1.322 6 I CA 0.374 61.690 61.300 0.026 0.000 1.149 6 I CB 0.610 38.620 38.000 0.016 0.000 1.112 6 I HN 0.191 nan 8.210 nan 0.000 0.403 7 T N 3.479 118.054 114.554 0.035 0.000 2.771 7 T HA 0.525 4.875 4.350 0.000 0.000 0.281 7 T C -2.279 172.468 174.700 0.078 0.000 0.982 7 T CA -0.902 61.220 62.100 0.036 0.000 0.978 7 T CB 1.400 70.273 68.868 0.008 0.000 0.930 7 T HN -0.050 nan 8.240 nan 0.000 0.447 8 P HA 0.381 nan 4.420 nan 0.000 0.279 8 P C -0.526 176.918 177.300 0.240 0.000 1.276 8 P CA -0.701 62.506 63.100 0.179 0.000 0.801 8 P CB 0.476 32.239 31.700 0.106 0.000 1.127 9 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 9 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 9 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 9 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758