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 1vwb_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 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.187 174.090 0.162 0.000 1.270 1 c CA 0.000 56.398 56.329 0.115 0.000 1.963 1 c CB 0.000 42.579 42.510 0.115 0.000 2.134 2 H N 3.821 123.015 119.070 0.207 0.000 2.652 2 H HA 0.221 nan 4.556 nan 0.000 0.349 2 H C -0.597 174.822 175.328 0.152 0.000 1.099 2 H CA -0.362 55.815 56.048 0.215 0.000 1.417 2 H CB 1.817 31.790 29.762 0.353 0.000 1.457 2 H HN 0.214 8.756 8.280 0.437 0.000 0.568 3 P HA -0.195 nan 4.420 nan 0.000 0.223 3 P C 0.166 177.383 177.300 -0.138 0.000 1.144 3 P CA 1.560 64.521 63.100 -0.233 0.000 0.783 3 P CB 0.015 31.543 31.700 -0.287 0.000 0.771 4 Q N -2.875 116.910 119.800 -0.024 0.000 2.291 4 Q HA -0.227 nan 4.340 nan 0.000 0.205 4 Q C 0.970 176.532 176.000 -0.730 0.000 0.970 4 Q CA 2.345 57.852 55.803 -0.494 0.000 0.876 4 Q CB 0.497 28.607 28.738 -1.047 0.000 0.935 4 Q HN 0.044 8.611 8.270 0.601 0.064 0.455 5 F N -3.512 116.523 119.950 0.142 0.000 2.711 5 F HA 0.139 nan 4.527 nan 0.000 0.296 5 F C 0.043 175.871 175.800 0.045 0.000 1.096 5 F CA 0.360 58.406 58.000 0.077 0.000 1.280 5 F CB 2.276 41.325 39.000 0.081 0.000 1.060 5 F HN -0.036 8.111 8.300 0.046 0.180 0.608 6 c N 0.000 118.693 118.600 0.155 0.000 2.653 6 c HA 0.000 nan 4.570 nan 0.000 0.325 6 c CA 0.000 56.379 56.329 0.083 0.000 1.963 6 c CB 0.000 42.561 42.510 0.086 0.000 2.134 6 c HN 0.000 8.321 8.230 0.152 0.000 0.568