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 1r9n_1_H DATA FIRST_RESID 1001 DATA SEQUENCE YPSKP 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 1001 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 1001 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 1001 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 1001 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 1002 P HA 0.217 nan 4.420 nan 0.000 0.244 1002 P C -0.868 176.194 177.300 -0.397 0.000 1.769 1002 P CA 0.355 63.328 63.100 -0.213 0.000 1.102 1002 P CB 0.896 32.531 31.700 -0.109 0.000 1.937 1003 S N 1.305 116.690 115.700 -0.525 0.000 2.546 1003 S HA 0.256 4.726 4.470 0.000 0.000 0.272 1003 S C -0.522 173.920 174.600 -0.263 0.000 1.140 1003 S CA -0.928 56.948 58.200 -0.540 0.000 0.920 1003 S CB 1.418 63.922 63.200 -1.159 0.000 1.083 1003 S HN 0.317 nan 8.310 nan 0.000 0.476 1004 K N 3.859 124.169 120.400 -0.150 0.000 2.466 1004 K HA 0.124 4.444 4.320 0.000 0.000 0.278 1004 K C -1.798 174.785 176.600 -0.027 0.000 1.048 1004 K CA -0.575 55.671 56.287 -0.068 0.000 1.088 1004 K CB -0.152 32.320 32.500 -0.046 0.000 0.884 1004 K HN 0.423 nan 8.250 nan 0.000 0.478 1005 P HA 0.000 nan 4.420 nan 0.000 0.000 1005 P CA 0.000 63.116 63.100 0.026 0.000 0.000 1005 P CB 0.000 31.712 31.700 0.021 0.000 0.000