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 1rst_1_P DATA FIRST_RESID 1 DATA SEQUENCE AWRHPQFGG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.750 177.584 0.276 0.000 1.274 1 A CA 0.000 52.174 52.037 0.229 0.000 0.836 1 A CB 0.000 19.116 19.000 0.194 0.000 0.831 2 W N 1.411 122.735 121.300 0.041 0.000 2.274 2 W HA -0.003 nan 4.660 nan 0.000 0.345 2 W C -0.473 176.092 176.519 0.076 0.000 1.265 2 W CA -1.196 56.177 57.345 0.045 0.000 1.293 2 W CB 0.507 29.989 29.460 0.035 0.000 1.175 2 W HN -0.304 8.272 8.180 0.660 0.000 0.577 3 R N 5.344 125.565 120.500 -0.465 0.000 2.483 3 R HA -0.220 nan 4.340 nan 0.000 0.329 3 R C -0.235 175.458 176.300 -1.011 0.000 0.961 3 R CA 0.079 55.861 56.100 -0.529 0.000 1.041 3 R CB -0.227 29.922 30.300 -0.251 0.000 0.930 3 R HN 0.146 8.291 8.270 -0.207 0.000 0.413 4 H N 7.451 125.989 119.070 -0.887 0.000 2.707 4 H HA 0.068 nan 4.556 nan 0.000 0.359 4 H C -0.205 174.926 175.328 -0.329 0.000 1.113 4 H CA -0.828 54.757 56.048 -0.772 0.000 1.422 4 H CB 1.288 30.899 29.762 -0.253 0.000 1.443 4 H HN 0.176 8.235 8.280 -0.368 0.000 0.591 5 P HA -0.258 nan 4.420 nan 0.000 0.221 5 P C 1.227 178.428 177.300 -0.164 0.000 1.145 5 P CA 2.197 65.124 63.100 -0.288 0.000 0.795 5 P CB 0.077 31.610 31.700 -0.278 0.000 0.775 6 Q N -0.223 119.552 119.800 -0.042 0.000 2.170 6 Q HA -0.225 nan 4.340 nan 0.000 0.203 6 Q C 0.872 176.468 176.000 -0.673 0.000 0.976 6 Q CA 2.370 57.919 55.803 -0.422 0.000 0.858 6 Q CB 0.112 28.368 28.738 -0.803 0.000 0.907 6 Q HN -0.263 8.196 8.270 0.392 0.046 0.433 7 F N -2.725 117.237 119.950 0.019 0.000 2.837 7 F HA 0.281 nan 4.527 nan 0.000 0.298 7 F C -0.507 175.259 175.800 -0.057 0.000 1.161 7 F CA -1.348 56.632 58.000 -0.033 0.000 1.353 7 F CB -0.483 38.486 39.000 -0.052 0.000 0.951 7 F HN -0.544 7.571 8.300 -0.085 0.134 0.508 8 G N -1.183 107.620 108.800 0.006 0.000 2.143 8 G HA2 -0.425 nan 3.960 nan 0.000 0.249 8 G HA3 -0.425 nan 3.960 nan 0.000 0.249 8 G C 0.305 175.183 174.900 -0.036 0.000 0.981 8 G CA -0.053 45.040 45.100 -0.011 0.000 0.665 8 G HN -0.566 7.615 8.290 -0.062 0.072 0.528 9 G N 0.000 108.756 108.800 -0.073 0.000 5.446 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 nan 3.960 nan 0.000 0.244 9 G CA 0.000 45.011 45.100 -0.149 0.000 0.502 9 G HN 0.000 8.207 8.290 -0.063 0.045 0.925