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 2v7d_1_S DATA FIRST_RESID 755 DATA SEQUENCE KSAXTTVM 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 755 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 755 K C 0.000 176.600 176.600 -0.000 0.000 0.988 755 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 755 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 756 S N 0.090 115.790 115.700 -0.000 0.000 2.600 756 S HA 0.503 4.973 4.470 -0.000 0.000 0.265 756 S C 0.214 174.814 174.600 -0.000 0.000 1.325 756 S CA -0.231 57.969 58.200 -0.000 0.000 1.002 756 S CB 1.006 64.206 63.200 -0.000 0.000 0.921 756 S HN 0.658 8.968 8.310 -0.000 0.000 0.554 760 T N -2.240 112.314 114.554 -0.000 0.000 3.482 760 T HA 0.523 4.873 4.350 -0.000 0.000 0.195 760 T C 0.307 175.007 174.700 -0.000 0.000 0.940 760 T CA 0.136 62.236 62.100 -0.000 0.000 1.044 760 T CB -0.072 68.796 68.868 -0.000 0.000 1.209 760 T HN 0.520 8.760 8.240 -0.000 0.000 0.318 761 V N 1.842 121.756 119.914 -0.000 0.000 3.284 761 V HA 1.013 5.133 4.120 -0.000 0.000 0.309 761 V C 0.453 176.547 176.094 -0.000 0.000 1.190 761 V CA -0.241 62.059 62.300 -0.000 0.000 1.038 761 V CB 1.081 32.904 31.823 -0.000 0.000 1.198 761 V HN 1.202 9.392 8.190 -0.000 0.000 0.465 762 M N 0.000 119.600 119.600 -0.000 0.000 2.572 762 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 762 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 762 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 762 M HN 0.000 8.290 8.290 -0.000 0.000 0.411