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_I 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 3.959 3.960 -0.002 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 0.678 116.380 115.700 0.004 0.000 2.617 2 S HA 0.634 5.102 4.470 -0.002 0.000 0.269 2 S C 0.189 174.792 174.600 0.004 0.000 1.292 2 S CA -0.609 57.594 58.200 0.006 0.000 1.010 2 S CB 2.241 65.445 63.200 0.008 0.000 0.944 2 S HN 0.819 nan 8.310 nan 0.000 0.536 3 E N 0.498 120.701 120.200 0.005 0.000 2.343 3 E HA 0.157 4.506 4.350 -0.002 0.000 0.269 3 E C -0.594 176.008 176.600 0.004 0.000 1.047 3 E CA -0.593 55.808 56.400 0.002 0.000 0.874 3 E CB 0.542 30.242 29.700 -0.000 0.000 1.033 3 E HN 0.620 nan 8.360 nan 0.000 0.409 4 N N 3.377 122.078 118.700 0.001 0.000 2.458 4 N HA 0.072 4.811 4.740 -0.002 0.000 0.270 4 N C 0.622 176.132 175.510 -0.000 0.000 1.102 4 N CA -0.093 52.959 53.050 0.002 0.000 0.967 4 N CB 0.853 39.341 38.487 0.001 0.000 1.078 4 N HN 0.590 nan 8.380 nan 0.000 0.471 5 L N 2.852 124.077 121.223 0.004 0.000 2.056 5 L HA 0.259 4.598 4.340 -0.002 0.000 0.202 5 L C 1.069 177.935 176.870 -0.005 0.000 1.086 5 L CA 0.479 55.319 54.840 -0.001 0.000 0.758 5 L CB -0.391 41.676 42.059 0.013 0.000 0.912 5 L HN 0.601 nan 8.230 nan 0.000 0.446 6 K N -0.468 119.934 120.400 0.004 0.000 8.070 6 K HA -0.265 4.054 4.320 -0.002 0.000 0.487 6 K C 0.907 177.508 176.600 0.002 0.000 0.363 6 K CA 1.652 57.941 56.287 0.003 0.000 1.957 6 K CB -1.785 30.713 32.500 -0.003 0.000 0.676 6 K HN 0.547 nan 8.250 nan 0.000 0.908 7 S N 0.379 116.070 115.700 -0.014 0.000 2.593 7 S HA 0.444 4.913 4.470 -0.002 0.000 0.269 7 S C -0.074 174.514 174.600 -0.020 0.000 1.334 7 S CA -0.615 57.569 58.200 -0.027 0.000 1.015 7 S CB 0.488 63.655 63.200 -0.056 0.000 0.912 7 S HN 0.217 nan 8.310 nan 0.000 0.541 8 L N 2.365 123.583 121.223 -0.008 0.000 2.421 8 L HA 0.570 4.908 4.340 -0.002 0.000 0.267 8 L C -0.304 176.570 176.870 0.007 0.000 1.036 8 L CA -0.470 54.404 54.840 0.058 0.000 0.829 8 L CB 0.211 42.320 42.059 0.084 0.000 1.437 8 L HN 0.682 nan 8.230 nan 0.000 0.488 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