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 1qja_1_Q DATA FIRST_RESID 3 DATA SEQUENCE RLYHXLPA 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.017 176.300 -0.472 0.000 0.893 3 R CA 0.000 55.831 56.100 -0.448 0.000 0.921 3 R CB 0.000 29.921 30.300 -0.631 0.000 0.687 4 L N 3.155 124.151 121.223 -0.379 0.000 2.131 4 L HA 0.046 4.386 4.340 0.000 0.000 0.206 4 L C 0.681 177.368 176.870 -0.305 0.000 1.087 4 L CA 0.823 55.534 54.840 -0.215 0.000 0.767 4 L CB -0.346 41.706 42.059 -0.012 0.000 0.917 4 L HN 0.529 nan 8.230 nan 0.000 0.441 5 Y N -1.456 118.692 120.300 -0.254 0.000 2.316 5 Y HA 0.544 5.095 4.550 0.000 0.000 0.324 5 Y C 0.051 175.699 175.900 -0.420 0.000 1.267 5 Y CA -1.315 56.657 58.100 -0.214 0.000 1.311 5 Y CB 0.198 38.618 38.460 -0.066 0.000 1.267 5 Y HN -0.074 nan 8.280 nan 0.000 0.516 9 P HA 0.674 nan 4.420 nan 0.000 0.274 9 P C -0.225 177.085 177.300 0.016 0.000 1.237 9 P CA -0.341 62.775 63.100 0.026 0.000 0.793 9 P CB 0.658 32.365 31.700 0.012 0.000 0.977 10 A N 0.000 122.828 122.820 0.014 0.000 2.254 10 A HA 0.000 4.320 4.320 0.000 0.000 0.244 10 A CA 0.000 52.043 52.037 0.010 0.000 0.836 10 A CB 0.000 19.005 19.000 0.008 0.000 0.831 10 A HN 0.000 nan 8.150 nan 0.000 0.486