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 1mwa_1_Q DATA FIRST_RESID 1 DATA SEQUENCE EQYKFYSV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.637 176.600 0.061 0.000 1.382 1 E CA 0.000 56.425 56.400 0.041 0.000 0.976 1 E CB 0.000 29.720 29.700 0.033 0.000 0.812 2 Q N 0.709 120.557 119.800 0.080 0.000 2.443 2 Q HA 0.226 4.566 4.340 -0.000 0.000 0.232 2 Q C -1.456 174.609 176.000 0.110 0.000 1.026 2 Q CA -0.094 55.785 55.803 0.126 0.000 0.924 2 Q CB 0.458 29.294 28.738 0.163 0.000 1.256 2 Q HN 0.547 nan 8.270 nan 0.000 0.519 3 Y N 0.984 121.225 120.300 -0.099 0.000 2.374 3 Y HA 0.372 4.922 4.550 0.000 0.000 0.322 3 Y C -0.650 175.081 175.900 -0.283 0.000 1.275 3 Y CA -0.616 57.296 58.100 -0.313 0.000 1.307 3 Y CB 1.064 39.119 38.460 -0.676 0.000 1.282 3 Y HN 0.568 nan 8.280 nan 0.000 0.509 4 K N 4.826 124.596 120.400 -1.050 0.000 2.268 4 K HA 0.257 4.577 4.320 -0.000 0.000 0.276 4 K C -1.633 174.329 176.600 -1.064 0.000 1.080 4 K CA -0.335 55.524 56.287 -0.713 0.000 0.910 4 K CB 0.165 32.388 32.500 -0.462 0.000 1.163 4 K HN 0.442 nan 8.250 nan 0.000 0.465 5 F N 2.527 122.264 119.950 -0.356 0.000 2.399 5 F HA 0.123 4.650 4.527 -0.000 0.000 0.342 5 F C 0.425 176.244 175.800 0.031 0.000 1.106 5 F CA -0.657 57.294 58.000 -0.081 0.000 1.196 5 F CB 0.279 39.325 39.000 0.076 0.000 1.163 5 F HN 0.380 nan 8.300 nan 0.000 0.547 6 Y N 1.908 122.291 120.300 0.138 0.000 2.336 6 Y HA 0.224 4.774 4.550 -0.000 0.000 0.335 6 Y C 0.312 176.279 175.900 0.111 0.000 1.046 6 Y CA -1.548 56.602 58.100 0.084 0.000 1.198 6 Y CB 0.586 39.096 38.460 0.082 0.000 1.182 6 Y HN 0.536 nan 8.280 nan 0.000 0.502 7 S N 6.632 122.323 115.700 -0.015 0.000 2.808 7 S HA 0.226 4.696 4.470 -0.000 0.000 0.342 7 S C 0.176 174.628 174.600 -0.246 0.000 1.154 7 S CA 0.192 58.326 58.200 -0.110 0.000 1.476 7 S CB -1.835 61.285 63.200 -0.134 0.000 1.290 7 S HN 0.774 nan 8.310 nan 0.000 0.582 8 V N 0.000 119.866 119.914 -0.080 0.000 2.409 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 8 V CA 0.000 62.262 62.300 -0.063 0.000 1.235 8 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 8 V HN 0.000 nan 8.190 nan 0.000 0.556