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 2x4x_1_H DATA FIRST_RESID 28 DATA SEQUENCE SAPATGGVXK PH 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.600 174.600 0.001 0.000 1.055 28 S CA 0.000 58.200 58.200 0.001 0.000 1.107 28 S CB 0.000 63.200 63.200 0.001 0.000 0.593 29 A N 2.715 125.536 122.820 0.001 0.000 2.351 29 A HA 0.740 5.061 4.320 0.000 0.000 0.257 29 A C -2.410 175.174 177.584 0.001 0.000 1.087 29 A CA -0.963 51.074 52.037 0.001 0.000 0.798 29 A CB -1.311 17.690 19.000 0.001 0.000 1.033 29 A HN 0.565 nan 8.150 nan 0.000 0.488 30 P HA 0.374 nan 4.420 nan 0.000 0.269 30 P C -0.096 177.205 177.300 0.001 0.000 1.215 30 P CA 0.058 63.159 63.100 0.001 0.000 0.780 30 P CB 0.449 32.150 31.700 0.001 0.000 0.898 31 A N 1.839 124.660 122.820 0.002 0.000 2.483 31 A HA 0.485 4.805 4.320 0.000 0.000 0.238 31 A C 0.574 178.159 177.584 0.002 0.000 1.070 31 A CA 0.282 52.320 52.037 0.002 0.000 0.770 31 A CB -0.472 18.529 19.000 0.002 0.000 1.008 31 A HN 0.657 nan 8.150 nan 0.000 0.497 32 T N -0.308 114.247 114.554 0.002 0.000 2.924 32 T HA 0.715 5.066 4.350 0.000 0.000 0.291 32 T C 0.511 175.212 174.700 0.003 0.000 1.045 32 T CA -0.113 61.989 62.100 0.002 0.000 1.015 32 T CB 1.570 70.439 68.868 0.002 0.000 1.103 32 T HN 1.164 nan 8.240 nan 0.000 0.496 33 G N -0.120 108.682 108.800 0.003 0.000 2.494 33 G HA2 0.606 4.566 3.960 0.000 0.000 0.270 33 G HA3 0.606 4.566 3.960 0.000 0.000 0.270 33 G C 0.389 175.291 174.900 0.003 0.000 1.423 33 G CA -0.412 44.690 45.100 0.004 0.000 1.055 33 G HN 1.030 nan 8.290 nan 0.000 0.536 34 G N -2.015 106.787 108.800 0.004 0.000 2.782 34 G HA2 0.475 4.435 3.960 0.000 0.000 0.201 34 G HA3 0.475 4.435 3.960 0.000 0.000 0.201 34 G C 0.050 174.953 174.900 0.005 0.000 1.374 34 G CA -0.182 44.920 45.100 0.004 0.000 1.039 34 G HN 0.593 nan 8.290 nan 0.000 0.576 38 P HA -0.049 nan 4.420 nan 0.000 0.267 38 P C -0.474 176.864 177.300 0.063 0.000 1.195 38 P CA -0.089 63.038 63.100 0.045 0.000 0.773 38 P CB 0.351 32.066 31.700 0.026 0.000 0.837 39 H N 0.000 119.070 119.070 -0.000 0.000 2.539 39 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 39 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 39 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 39 H HN 0.000 nan 8.280 nan 0.000 0.496