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 1vwe_1_P DATA FIRST_RESID 1 DATA SEQUENCE cHPQFc 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 4.649 4.570 0.132 0.000 0.325 1 c C 0.000 174.208 174.090 0.197 0.000 1.270 1 c CA 0.000 56.407 56.329 0.130 0.000 1.963 1 c CB 0.000 42.565 42.510 0.092 0.000 2.134 2 H N 5.037 124.229 119.070 0.203 0.000 2.621 2 H HA 0.463 5.079 4.556 0.100 0.000 0.360 2 H C -1.184 174.208 175.328 0.107 0.000 1.163 2 H CA -2.160 53.990 56.048 0.170 0.000 1.194 2 H CB 2.344 32.255 29.762 0.248 0.000 1.649 2 H HN 0.343 8.902 8.280 0.466 0.000 0.532 3 P HA -0.214 4.668 4.420 -0.097 -0.520 0.218 3 P C 0.683 177.916 177.300 -0.112 0.000 1.146 3 P CA 1.752 64.728 63.100 -0.206 0.000 0.813 3 P CB 0.384 31.903 31.700 -0.301 0.000 0.778 4 Q N -3.028 116.764 119.800 -0.014 0.000 2.170 4 Q HA -0.249 3.926 4.340 -0.275 0.000 0.203 4 Q C 1.273 176.886 176.000 -0.645 0.000 0.976 4 Q CA 2.488 58.035 55.803 -0.427 0.000 0.858 4 Q CB 0.433 28.649 28.738 -0.871 0.000 0.907 4 Q HN -0.077 8.422 8.270 0.449 0.040 0.433 5 F N -2.706 117.330 119.950 0.143 0.000 2.399 5 F HA 0.074 4.633 4.527 0.054 0.000 0.282 5 F C 0.385 176.213 175.800 0.047 0.000 1.027 5 F CA 1.026 59.071 58.000 0.074 0.000 1.333 5 F CB 1.860 40.903 39.000 0.071 0.000 1.132 5 F HN -0.097 8.049 8.300 -0.012 0.147 0.590 6 c N 0.000 118.715 118.600 0.191 0.000 2.653 6 c HA 0.000 4.621 4.570 0.086 0.000 0.325 6 c CA 0.000 56.389 56.329 0.099 0.000 1.963 6 c CB 0.000 42.571 42.510 0.101 0.000 2.134 6 c HN 0.000 8.366 8.230 0.226 0.000 0.568