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 1wbp_1_B DATA FIRST_RESID 3 DATA SEQUENCE RERSPTR 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 3 R C 0.000 176.300 176.300 -0.000 0.000 0.893 3 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 3 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 4 E N 0.357 120.557 120.200 -0.000 0.000 5.660 4 E HA -0.284 4.066 4.350 -0.000 0.000 0.182 4 E C -0.877 175.723 176.600 -0.000 0.000 1.497 4 E CA 1.483 57.883 56.400 -0.000 0.000 2.554 4 E CB -0.398 29.302 29.700 -0.000 0.000 1.999 4 E HN 0.446 8.806 8.360 -0.000 0.000 0.440 5 R N 1.094 121.594 120.500 -0.000 0.000 2.419 5 R HA 0.197 4.537 4.340 -0.000 0.000 0.305 5 R C -0.941 175.359 176.300 -0.000 0.000 1.242 5 R CA -0.018 56.082 56.100 -0.000 0.000 1.105 5 R CB 0.117 30.417 30.300 -0.000 0.000 1.116 5 R HN 0.401 8.671 8.270 -0.000 0.000 0.523 6 S N 6.617 122.317 115.700 -0.000 0.000 3.361 6 S HA -0.020 4.450 4.470 -0.000 0.000 0.396 6 S C -1.739 172.861 174.600 -0.000 0.000 1.165 6 S CA -0.390 57.810 58.200 -0.000 0.000 1.192 6 S CB 0.393 63.593 63.200 -0.000 0.000 0.843 6 S HN 0.602 8.912 8.310 -0.000 0.000 0.528 7 P HA 0.155 4.575 4.420 -0.000 0.000 0.226 7 P C -0.286 177.014 177.300 -0.000 0.000 1.783 7 P CA 0.051 63.151 63.100 -0.000 0.000 0.980 7 P CB -0.260 31.440 31.700 -0.000 0.000 1.967 8 T N 0.126 114.680 114.554 -0.000 0.000 3.401 8 T HA 0.196 4.546 4.350 -0.000 0.000 0.405 8 T C -0.579 174.121 174.700 -0.000 0.000 1.688 8 T CA -0.744 61.356 62.100 -0.000 0.000 1.143 8 T CB 1.092 69.960 68.868 -0.000 0.000 1.526 8 T HN 0.086 8.326 8.240 -0.000 0.000 0.472 9 R N 0.000 120.500 120.500 -0.000 0.000 2.786 9 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 9 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 9 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 9 R HN 0.000 8.270 8.270 -0.000 0.000 0.535