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 2hh0_1_P DATA FIRST_RESID 2 DATA SEQUENCE HGQWNKPSK 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.351 175.328 0.038 0.000 0.993 2 H CA 0.000 56.065 56.048 0.028 0.000 1.023 2 H CB 0.000 29.775 29.762 0.021 0.000 1.292 3 G N 2.034 110.715 108.800 -0.198 0.000 3.382 3 G HA2 0.276 4.236 3.960 -0.000 0.000 0.183 3 G HA3 0.276 4.236 3.960 -0.000 0.000 0.183 3 G C 0.018 174.824 174.900 -0.155 0.000 1.246 3 G CA 0.557 45.548 45.100 -0.180 0.000 0.828 3 G HN 0.467 nan 8.290 nan 0.000 0.728 4 Q N -2.666 117.137 119.800 0.004 0.000 1.291 4 Q HA -0.021 4.319 4.340 -0.000 0.000 0.122 4 Q C 0.956 177.018 176.000 0.103 0.000 0.633 4 Q CA 0.206 56.030 55.803 0.035 0.000 0.586 4 Q CB -0.738 28.013 28.738 0.022 0.000 1.020 4 Q HN 0.575 nan 8.270 nan 0.000 0.321 5 W N 1.257 122.530 121.300 -0.046 0.000 2.539 5 W HA 0.297 4.957 4.660 -0.000 0.000 0.281 5 W C -0.111 176.395 176.519 -0.022 0.000 1.220 5 W CA 0.866 58.193 57.345 -0.030 0.000 1.332 5 W CB 0.286 29.728 29.460 -0.031 0.000 1.095 5 W HN 0.006 nan 8.180 nan 0.000 0.571 6 N N 1.668 120.462 118.700 0.156 0.000 2.476 6 N HA 0.091 4.831 4.740 -0.000 0.000 0.275 6 N C -0.759 174.750 175.510 -0.002 0.000 1.190 6 N CA -0.296 52.791 53.050 0.060 0.000 0.977 6 N CB 1.296 39.861 38.487 0.130 0.000 1.200 6 N HN -0.205 nan 8.380 nan 0.000 0.515 7 K N 2.187 122.577 120.400 -0.017 0.000 2.285 7 K HA 0.166 4.486 4.320 -0.000 0.000 0.286 7 K C -1.275 175.330 176.600 0.009 0.000 1.072 7 K CA -1.410 54.866 56.287 -0.018 0.000 0.913 7 K CB 0.858 33.340 32.500 -0.030 0.000 1.067 7 K HN 0.389 nan 8.250 nan 0.000 0.479 8 P HA -0.127 nan 4.420 nan 0.000 0.216 8 P C 0.455 177.767 177.300 0.020 0.000 1.153 8 P CA 0.828 63.944 63.100 0.028 0.000 0.844 8 P CB 0.198 31.919 31.700 0.036 0.000 0.787 9 S N -1.100 114.607 115.700 0.011 0.000 2.298 9 S HA 0.363 4.833 4.470 -0.000 0.000 0.245 9 S C 0.427 175.030 174.600 0.004 0.000 1.230 9 S CA -0.223 57.981 58.200 0.007 0.000 1.009 9 S CB 0.022 63.224 63.200 0.003 0.000 1.019 9 S HN 0.097 nan 8.310 nan 0.000 0.459 10 K N 0.000 120.400 120.400 0.001 0.000 2.780 10 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 10 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 10 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 10 K HN 0.000 nan 8.250 nan 0.000 0.543