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 1awr_1_I DATA FIRST_RESID 101 DATA SEQUENCE HAGPIA 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 101 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 101 H C 0.000 175.328 175.328 -0.000 0.000 0.993 101 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 101 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 102 A N 3.091 126.040 122.820 0.216 0.000 2.299 102 A HA 0.941 5.261 4.320 0.000 0.000 0.332 102 A C 0.399 178.054 177.584 0.118 0.000 1.131 102 A CA -0.014 52.098 52.037 0.125 0.000 0.844 102 A CB 1.230 20.267 19.000 0.062 0.000 1.251 102 A HN 1.321 nan 8.150 nan 0.000 0.486 103 G N 0.210 109.047 108.800 0.061 0.000 2.334 103 G HA2 0.393 4.353 3.960 0.000 0.000 0.566 103 G HA3 0.393 4.353 3.960 0.000 0.000 0.566 103 G C -2.883 172.028 174.900 0.018 0.000 1.413 103 G CA -0.285 44.839 45.100 0.039 0.000 0.993 103 G HN 1.035 nan 8.290 nan 0.000 0.642 104 P HA 0.774 nan 4.420 nan 0.000 0.279 104 P C -0.004 177.294 177.300 -0.003 0.000 1.252 104 P CA -0.593 62.509 63.100 0.004 0.000 0.811 104 P CB 1.317 33.020 31.700 0.005 0.000 1.035 105 I N -3.048 117.518 120.570 -0.006 0.000 3.206 105 I HA 0.847 5.017 4.170 0.000 0.000 0.313 105 I C -0.448 175.664 176.117 -0.008 0.000 1.103 105 I CA -1.166 60.127 61.300 -0.011 0.000 0.985 105 I CB 1.594 39.584 38.000 -0.017 0.000 1.240 105 I HN 0.767 nan 8.210 nan 0.000 0.464 106 A N 0.000 122.814 122.820 -0.010 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 106 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486