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 3jts_1_F DATA FIRST_RESID 1 DATA SEQUENCE GSENLKSLY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.779 116.481 115.700 0.004 0.000 2.603 2 S HA 0.677 5.146 4.470 -0.001 0.000 0.268 2 S C 0.283 174.886 174.600 0.004 0.000 1.317 2 S CA -0.445 57.758 58.200 0.005 0.000 1.012 2 S CB 1.682 64.886 63.200 0.007 0.000 0.926 2 S HN 0.993 nan 8.310 nan 0.000 0.539 3 E N 0.466 120.669 120.200 0.004 0.000 2.222 3 E HA 0.399 4.748 4.350 -0.001 0.000 0.272 3 E C -0.774 175.828 176.600 0.004 0.000 0.982 3 E CA -1.078 55.323 56.400 0.003 0.000 0.842 3 E CB 0.504 30.204 29.700 -0.000 0.000 1.144 3 E HN 0.761 nan 8.360 nan 0.000 0.397 4 N N 1.987 120.689 118.700 0.003 0.000 2.518 4 N HA 0.107 4.847 4.740 -0.001 0.000 0.283 4 N C 0.982 176.492 175.510 0.001 0.000 1.119 4 N CA -0.679 52.373 53.050 0.004 0.000 0.983 4 N CB 1.349 39.838 38.487 0.004 0.000 1.139 4 N HN 0.757 nan 8.380 nan 0.000 0.465 5 L N 0.487 121.713 121.223 0.005 0.000 2.068 5 L HA 0.046 4.385 4.340 -0.001 0.000 0.204 5 L C 0.565 177.427 176.870 -0.012 0.000 1.076 5 L CA 0.661 55.499 54.840 -0.003 0.000 0.753 5 L CB -0.735 41.332 42.059 0.013 0.000 0.910 5 L HN 0.901 nan 8.230 nan 0.000 0.439 6 K N 1.229 121.627 120.400 -0.003 0.000 3.311 6 K HA -0.232 4.088 4.320 -0.001 0.000 0.270 6 K C -0.188 176.402 176.600 -0.015 0.000 0.927 6 K CA 0.841 57.125 56.287 -0.005 0.000 0.706 6 K CB -2.345 30.151 32.500 -0.007 0.000 1.418 6 K HN 0.544 nan 8.250 nan 0.000 0.459 7 S N 0.579 116.269 115.700 -0.017 0.000 2.602 7 S HA 0.386 4.856 4.470 -0.001 0.000 0.301 7 S C -0.684 173.901 174.600 -0.025 0.000 1.091 7 S CA -1.117 57.063 58.200 -0.034 0.000 0.895 7 S CB 0.891 64.052 63.200 -0.064 0.000 1.090 7 S HN 0.303 nan 8.310 nan 0.000 0.449 8 L N 3.408 124.630 121.223 -0.001 0.000 2.479 8 L HA 0.527 4.867 4.340 -0.001 0.000 0.249 8 L C 0.443 177.328 176.870 0.026 0.000 1.178 8 L CA -0.085 54.791 54.840 0.060 0.000 0.811 8 L CB -0.069 42.029 42.059 0.065 0.000 1.187 8 L HN 0.817 nan 8.230 nan 0.000 0.480 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