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 3dpc_1_C DATA FIRST_RESID 1 DATA SEQUENCE HAXPPKKEAD 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 1 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1 H C 0.000 175.328 175.328 -0.000 0.000 0.993 1 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 1 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 5 P HA 0.183 nan 4.420 nan 0.000 0.272 5 P C -0.593 176.719 177.300 0.021 0.000 1.248 5 P CA 0.014 63.137 63.100 0.037 0.000 0.799 5 P CB 0.569 32.287 31.700 0.031 0.000 0.997 6 K N -0.217 120.192 120.400 0.014 0.000 2.166 6 K HA 0.527 4.846 4.320 -0.001 0.000 0.245 6 K C 0.247 176.842 176.600 -0.009 0.000 0.967 6 K CA -1.007 55.281 56.287 0.003 0.000 0.863 6 K CB 0.828 33.329 32.500 0.002 0.000 1.107 6 K HN 0.173 nan 8.250 nan 0.000 0.436 7 K N 0.769 121.163 120.400 -0.010 0.000 1.791 7 K HA -0.302 4.018 4.320 -0.001 0.000 0.140 7 K C -0.733 175.861 176.600 -0.010 0.000 1.312 7 K CA 1.978 58.256 56.287 -0.014 0.000 0.382 7 K CB -1.221 31.264 32.500 -0.026 0.000 0.635 7 K HN 1.109 nan 8.250 nan 0.000 0.838 8 E N 0.291 120.482 120.200 -0.015 0.000 2.291 8 E HA -0.204 4.146 4.350 -0.001 0.000 0.181 8 E C -1.094 175.503 176.600 -0.004 0.000 1.480 8 E CA 0.939 57.335 56.400 -0.007 0.000 0.674 8 E CB -1.461 28.241 29.700 0.003 0.000 1.108 8 E HN 0.826 nan 8.360 nan 0.000 0.357 9 A N 2.749 125.565 122.820 -0.007 0.000 2.588 9 A HA 0.496 4.816 4.320 -0.001 0.000 0.290 9 A C -0.087 177.494 177.584 -0.005 0.000 1.136 9 A CA -0.212 51.822 52.037 -0.005 0.000 0.681 9 A CB 0.902 19.898 19.000 -0.006 0.000 1.282 9 A HN 0.578 nan 8.150 nan 0.000 0.421 10 D N 0.000 120.398 120.400 -0.004 0.000 6.856 10 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 10 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 10 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 10 D HN 0.000 nan 8.370 nan 0.000 0.683