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 2nph_1_T DATA FIRST_RESID 5 DATA SEQUENCE YVDGA 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 5 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 5 Y C 0.000 175.900 175.900 -0.000 0.000 1.272 5 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 5 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 6 V N 5.259 124.875 119.914 -0.497 0.000 2.483 6 V HA 0.318 4.438 4.120 -0.001 0.000 0.297 6 V C -1.132 174.596 176.094 -0.610 0.000 1.027 6 V CA -0.543 61.446 62.300 -0.518 0.000 0.855 6 V CB 1.868 33.565 31.823 -0.211 0.000 0.995 6 V HN 0.715 nan 8.190 nan 0.000 0.424 7 D N 3.680 123.701 120.400 -0.632 0.000 2.441 7 D HA 0.427 5.066 4.640 -0.001 0.000 0.231 7 D C 0.731 176.938 176.300 -0.156 0.000 1.073 7 D CA -0.206 53.588 54.000 -0.344 0.000 0.850 7 D CB 1.610 42.246 40.800 -0.272 0.000 1.062 7 D HN 0.671 nan 8.370 nan 0.000 0.524 8 G N 2.929 111.675 108.800 -0.089 0.000 2.843 8 G HA2 0.480 4.439 3.960 -0.001 0.000 0.275 8 G HA3 0.480 4.439 3.960 -0.001 0.000 0.275 8 G C 0.038 174.919 174.900 -0.030 0.000 0.709 8 G CA 0.245 45.313 45.100 -0.053 0.000 2.089 8 G HN 0.594 nan 8.290 nan 0.000 0.571 9 A N 0.000 122.800 122.820 -0.034 0.000 0.000 9 A HA 0.000 4.319 4.320 -0.001 0.000 0.000 9 A CA 0.000 52.028 52.037 -0.014 0.000 0.000 9 A CB 0.000 19.001 19.000 0.001 0.000 0.000 9 A HN 0.000 nan 8.150 nan 0.000 0.000