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 1vwp_1_P DATA FIRST_RESID 1 DATA SEQUENCE cHPQGPPc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.090 174.090 -0.001 0.000 1.270 1 c CA 0.000 56.340 56.329 0.019 0.000 1.963 1 c CB 0.000 42.510 42.510 0.000 0.000 2.134 2 H N 3.994 123.064 119.070 -0.000 0.000 3.034 2 H HA 0.025 4.581 4.556 -0.000 0.000 0.324 2 H C -0.551 174.777 175.328 -0.000 0.000 1.015 2 H CA 0.628 56.676 56.048 -0.000 0.000 1.429 2 H CB 1.302 31.064 29.762 -0.000 0.000 1.429 2 H HN 0.157 8.519 8.280 0.137 0.000 0.585 3 P HA -0.259 nan 4.420 nan 0.000 0.217 3 P C 0.320 177.641 177.300 0.035 0.000 1.148 3 P CA 1.976 64.945 63.100 -0.218 0.000 0.834 3 P CB 0.009 31.542 31.700 -0.278 0.000 0.783 4 Q N -0.968 119.040 119.800 0.347 0.000 2.364 4 Q HA -0.160 nan 4.340 nan 0.000 0.209 4 Q C 0.820 176.906 176.000 0.143 0.000 0.977 4 Q CA 0.481 56.431 55.803 0.245 0.000 0.885 4 Q CB 0.468 29.333 28.738 0.211 0.000 0.941 4 Q HN -0.025 8.691 8.270 0.743 0.000 0.464 5 G N 0.594 109.482 108.800 0.147 0.000 2.537 5 G HA2 0.184 nan 3.960 nan 0.000 0.297 5 G HA3 0.184 nan 3.960 nan 0.000 0.297 5 G C -2.642 172.286 174.900 0.047 0.000 1.310 5 G CA -1.269 43.879 45.100 0.079 0.000 1.027 5 G HN -0.177 8.041 8.290 0.170 0.173 0.505 6 P HA 0.400 nan 4.420 nan 0.000 0.300 6 P C -1.862 175.448 177.300 0.016 0.000 1.326 6 P CA -1.383 61.729 63.100 0.020 0.000 0.844 6 P CB 1.773 33.483 31.700 0.016 0.000 0.992 7 P HA 0.134 nan 4.420 nan 0.000 0.337 7 P C -0.541 176.760 177.300 0.003 0.000 1.404 7 P CA -0.248 62.856 63.100 0.006 0.000 0.864 7 P CB 0.478 32.180 31.700 0.003 0.000 2.124 8 c N 0.000 118.597 118.600 -0.006 0.000 2.653 8 c HA 0.000 nan 4.570 nan 0.000 0.325 8 c CA 0.000 56.319 56.329 -0.018 0.000 1.963 8 c CB 0.000 42.498 42.510 -0.021 0.000 2.134 8 c HN 0.000 8.227 8.230 -0.005 0.000 0.568