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 2bzk_1_A DATA FIRST_RESID 3 DATA SEQUENCE KRRRHPS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.603 176.600 0.004 0.000 0.988 3 K CA 0.000 56.287 56.287 0.000 0.000 0.838 3 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 4 R N 2.442 122.943 120.500 0.002 0.000 2.393 4 R HA 0.744 5.085 4.340 0.000 0.000 0.310 4 R C -0.123 176.165 176.300 -0.020 0.000 0.968 4 R CA -0.572 55.533 56.100 0.010 0.000 0.867 4 R CB 0.953 31.263 30.300 0.016 0.000 1.124 4 R HN 0.917 nan 8.270 nan 0.000 0.450 5 R N 2.929 123.400 120.500 -0.049 0.000 2.771 5 R HA 0.470 4.811 4.340 0.000 0.000 0.274 5 R C -0.925 175.244 176.300 -0.218 0.000 0.987 5 R CA -1.084 54.928 56.100 -0.146 0.000 0.908 5 R CB 1.574 31.741 30.300 -0.222 0.000 1.213 5 R HN 0.506 nan 8.270 nan 0.000 0.468 6 R N 0.959 121.356 120.500 -0.172 0.000 2.738 6 R HA 0.139 4.479 4.340 0.000 0.000 0.268 6 R C -0.672 175.447 176.300 -0.301 0.000 1.062 6 R CA -0.052 55.979 56.100 -0.114 0.000 1.158 6 R CB 0.297 30.566 30.300 -0.052 0.000 1.046 6 R HN 0.614 nan 8.270 nan 0.000 0.493 7 H N 1.024 120.094 119.070 -0.000 0.000 2.970 7 H HA 0.251 4.807 4.556 -0.000 0.000 0.315 7 H C -1.998 173.330 175.328 -0.000 0.000 0.992 7 H CA -1.639 54.409 56.048 -0.000 0.000 1.363 7 H CB 0.731 30.493 29.762 -0.000 0.000 1.532 7 H HN 0.456 nan 8.280 nan 0.000 0.514 8 P HA 0.060 nan 4.420 nan 0.000 0.269 8 P C 0.106 177.439 177.300 0.055 0.000 1.211 8 P CA -0.068 63.062 63.100 0.051 0.000 0.781 8 P CB 0.799 32.517 31.700 0.029 0.000 0.877 9 S N 0.000 115.721 115.700 0.036 0.000 2.498 9 S HA 0.000 4.470 4.470 0.000 0.000 0.327 9 S CA 0.000 58.216 58.200 0.026 0.000 1.107 9 S CB 0.000 63.211 63.200 0.018 0.000 0.593 9 S HN 0.000 nan 8.310 nan 0.000 0.517